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D-69491 hydrochloride

CAT: 0931-T201568-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T201568-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
346599-65-3
Target
Interleukin, EGFR
Related Pathways
Immunology/Inflammation, Tyrosine Kinase/Adaptors, JAK/STAT signaling, Angiogenesis
Bioactivity
D-69491 hydrochloride is an inhibitor of HER-2 tyrosine kinase activity, blocking the phosphorylation of HER-2 and inhibiting the proliferation of SKOV-3 cells. It exhibits antitumor activity.
Smiles
Cl.O=C1NC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C1=CC=4NC(=CC4C)C(=O)NCCN5CCOCC5
Molecular Formula
C25H26Cl2FN7O3
Molecular Weight
562.42
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

5-[[4-[(3-Chloro-4-fluorophenyl)amino]-6,7-dihydro-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-[2-(4-morpholinyl)ethyl]-1H-pyrrole-2-carboxamide hydrochloride
CAS Number346599-65-3
PubChem CID10303163
IUPAC Name5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide;hydrochloride
Molecular FormulaC25H26Cl2FN7O3
Molecular Weight562.4
Topological Polar Surface Area124
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count38
Formal Charge0
Complexity860
SMILES
CC1=C(NC(=C1)C(=O)NCCN2CCOCC2)/C=C\3/C4=C(NC3=O)N=CN=C4NC5=CC(=C(C=C5)F)Cl.Cl
InChI
InChI=1S/C25H25ClFN7O3.ClH/c1-14-10-20(25(36)28-4-5-34-6-8-37-9-7-34)32-19(14)12-16-21-22(29-13-30-23(21)33-24(16)35)31-15-2-3-18(27)17(26)11-15;/h2-3,10-13,32H,4-9H2,1H3,(H,28,36)(H2,29,30,31,33,35);1H/b16-12-;
InChIKey
CLVDFRRQUCVMJY-PXJKFVASSA-N
Chemical Structure
2D Structure
2D structure of 5-[[4-[(3-Chloro-4-fluorophenyl)amino]-6,7-dihydro-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-[2-(4-morpholinyl)ethyl]-1H-pyrrole-2-carboxamide hydrochloride
CAS: 346599-65-3
CID: 10303163
Formula: C25H26Cl2FN7O3
MW: 562.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight562.4
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass561.1458213
Monoisotopic Mass561.1458213
Topological Polar Surface Area124 Ų
Heavy Atom Count38
Formal Charge0
Complexity860
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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