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CDK 4/6 Inhibitor

CAT: 0572-TRC-C228130-250MGSize: 250 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C228130-250MGSize:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1256963-02-6
Hazard Statement
No Data Available
Smiles
CC(C)c1n[nH]c(Cl)c1c2ccnc(Nc3ccc(cn3)N4CCC(CC4)N(C)C)n2
Molecular Formula
C22 H29 Cl N8
Molecular Weight
440.972
InChI
InChI=1S/C22H29ClN8/c1-14(2)20-19(21(23)29-28-20)17-7-10-24-22(26-17)27-18-6-5-16(13-25-18)31-11-8-15(9-12-31)30(3)4/h5-7,10,13-15H,8-9,11-12H2,1-4H3,(H,28,29)(H,24,25,26,27)
Additionnal Information
IUPAC name: 4-(5-chloro-3-propan-2-yl-1H-pyrazol-4-yl)-N-[5-[4-(dimethylamino)piperidin-1-yl]pyridin-2-yl]pyrimidin-2-amine
Shipping Conditions
Room Temperature

Chemical Information

4-(5-chloro-3-isopropyl-1H-pyrazol-4-yl)-N-(5-(4-(dimethylamino)piperidin-1-yl)pyridin-2-yl)pyrimidin-2-amine
CAS Number1256963-02-6
PubChem CID49765254
IUPAC Name4-(3-chloro-5-propan-2-yl-1H-pyrazol-4-yl)-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]pyrimidin-2-amine
Molecular FormulaC22H29ClN8
Molecular Weight441.0
XLogP4.1
Topological Polar Surface Area85.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count31
Formal Charge0
Complexity556
SMILES
CC(C)C1=C(C(=NN1)Cl)C2=NC(=NC=C2)NC3=NC=C(C=C3)N4CCC(CC4)N(C)C
InChI
InChI=1S/C22H29ClN8/c1-14(2)20-19(21(23)29-28-20)17-7-10-24-22(26-17)27-18-6-5-16(13-25-18)31-11-8-15(9-12-31)30(3)4/h5-7,10,13-15H,8-9,11-12H2,1-4H3,(H,28,29)(H,24,25,26,27)
InChIKey
JKFGTURSEBTJIZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-(5-chloro-3-isopropyl-1H-pyrazol-4-yl)-N-(5-(4-(dimethylamino)piperidin-1-yl)pyridin-2-yl)pyrimidin-2-amine
CAS: 1256963-02-6
CID: 49765254
Formula: C22H29ClN8
MW: 441.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight441.0
XLogP34.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass440.2203707
Monoisotopic Mass440.2203707
Topological Polar Surface Area85.9 Ų
Heavy Atom Count31
Formal Charge0
Complexity556
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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