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BVB-808

CAT: 0931-T71313-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T71313-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1180158-99-9
Target
Others
Related Pathways
Others
Bioactivity
BVB-808 is a selective Jak2 type 1 inhibitor. Janus kinases are critical components of signaling pathways that regulate hematopoiesis. Mutations of the non-receptor tyrosine kinase JAK2 are found in many BCR-ABL-negative myeloproliferative neoplasms. Preclinical results support that JAK2 inhibitors could show efficacy in treating chronic myeloproliferative neoplasms. JAK2 has also been postulated to play a role in BCR-ABL signal transduction. Therefore, inhibitors of JAK2 kinases are turning into therapeutic strategies for treatment of chronic myelogenous leukemia (CML) .
Smiles
N(C=1N=C2N(C=CC2=CN1)C3=CC(F)=C(CN4CCOCC4)C(F)=C3)C=5C=CC(=NC5)N6C[C@@H](C)N[C@@H](C)C6
Molecular Formula
C28H32F2N8O
Molecular Weight
534.6
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-N-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-amine
CAS Number1180158-99-9
PubChem CID57820201
IUPAC Name7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-N-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-amine
Molecular FormulaC28H32F2N8O
Molecular Weight534.6
XLogP3.4
Topological Polar Surface Area83.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Heavy Atom Count39
Formal Charge0
Complexity771
SMILES
C[C@@H]1CN(C[C@@H](N1)C)C2=NC=C(C=C2)NC3=NC=C4C=CN(C4=N3)C5=CC(=C(C(=C5)F)CN6CCOCC6)F
InChI
InChI=1S/C28H32F2N8O/c1-18-15-37(16-19(2)33-18)26-4-3-21(14-31-26)34-28-32-13-20-5-6-38(27(20)35-28)22-11-24(29)23(25(30)12-22)17-36-7-9-39-10-8-36/h3-6,11-14,18-19,33H,7-10,15-17H2,1-2H3,(H,32,34,35)/t18-,19+
InChIKey
GODKPWYLLOOFQL-KDURUIRLSA-N
Chemical Structure
2D Structure
2D structure of 7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-N-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-amine
CAS: 1180158-99-9
CID: 57820201
Formula: C28H32F2N8O
MW: 534.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight534.6
XLogP33.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Exact Mass534.26671400
Monoisotopic Mass534.26671400
Topological Polar Surface Area83.4 Ų
Heavy Atom Count39
Formal Charge0
Complexity771
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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