4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(3R)-3-hydroxycyclohexyl]amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide

C26H30ClFN8O2 — CID 121261137

IUPAC4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(3R)-3-hydroxycyclohexyl]amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide
SMILESCC1(C(N)=O)CCC(n2c(Nc3c(F)cc(C#N)cc3Cl)nc3cnc(NC4CCC[C@@H](O)C4)nc32)CC1
InChIInChI=1S/C26H30ClFN8O2/c1-26(23(30)38)7-5-16(6-8-26)36-22-20(13-31-24(35-22)32-15-3-2-4-17(37)11-15)33-25(36)34-21-18(27)9-14(12-29)10-19(21)28/h9-10,13,15-17,37H,2-8,11H2,1H3,(H2,30,38)(H,33,34)(H,31,32,35)/t15?,16?,17-,26?/m1/s1
InChIKeyCIFUXGOCOQWELO-KEPSIJSJSA-N
MW541.03 g/mol
LogP4.56
Rot. Bonds6

About 4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(3R)-3-hydroxycyclohexyl]amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide

4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(3R)-3-hydroxycyclohexyl]amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide (PubChem CID 121261137) has the molecular formula C26H30ClFN8O2 and a molecular weight of 541.03 g/mol. Its IUPAC name is 4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(3R)-3-hydroxycyclohexyl]amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(3R)-3-hydroxycyclohexyl]amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide
PubChem CID121261137
Molecular FormulaC26H30ClFN8O2
Molecular Weight541.03 g/mol
Exact Mass540.22
IUPAC Name4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(3R)-3-hydroxycyclohexyl]amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide
SMILESCC1(C(N)=O)CCC(n2c(Nc3c(F)cc(C#N)cc3Cl)nc3cnc(NC4CCC[C@@H](O)C4)nc32)CC1
InChIInChI=1S/C26H30ClFN8O2/c1-26(23(30)38)7-5-16(6-8-26)36-22-20(13-31-24(35-22)32-15-3-2-4-17(37)11-15)33-25(36)34-21-18(27)9-14(12-29)10-19(21)28/h9-10,13,15-17,37H,2-8,11H2,1H3,(H2,30,38)(H,33,34)(H,31,32,35)/t15?,16?,17-,26?/m1/s1
InChIKeyCIFUXGOCOQWELO-KEPSIJSJSA-N
XLogP4.56
TPSA154.77 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.03
LogP ≤ 54.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(3R)-3-hydroxycyclohexyl]amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(3R)-3-hydroxycyclohexyl]amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide?
The IUPAC name of 4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(3R)-3-hydroxycyclohexyl]amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide (CID 121261137) is 4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(3R)-3-hydroxycyclohexyl]amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(3R)-3-hydroxycyclohexyl]amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(3R)-3-hydroxycyclohexyl]amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide is CC1(C(N)=O)CCC(n2c(Nc3c(F)cc(C#N)cc3Cl)nc3cnc(NC4CCC[C@@H](O)C4)nc32)CC1.
What is the InChIKey of 4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(3R)-3-hydroxycyclohexyl]amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide?
The InChIKey is CIFUXGOCOQWELO-KEPSIJSJSA-N. The full InChI is InChI=1S/C26H30ClFN8O2/c1-26(23(30)38)7-5-16(6-8-26)36-22-20(13-31-24(35-22)32-15-3-2-4-17(37)11-15)33-25(36)34-21-18(27)9-14(12-29)10-19(21)28/h9-10,13,15-17,37H,2-8,11H2,1H3,(H2,30,38)(H,33,34)(H,31,32,35)/t15?,16?,17-,26?/m1/s1.
What are the key properties of 4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(3R)-3-hydroxycyclohexyl]amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide?
4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(3R)-3-hydroxycyclohexyl]amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide has a molecular weight of 541.03 g/mol, XLogP of 4.56, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(3R)-3-hydroxycyclohexyl]amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 121261137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).