4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-(1-hydroxybutan-2-ylamino)purin-9-yl]cyclohexane-1-carboxamide

C23H26ClFN8O2 — CID 121253838

IUPAC4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-(1-hydroxybutan-2-ylamino)purin-9-yl]cyclohexane-1-carboxamide
SMILESCCC(CO)Nc1ncc2nc(Nc3c(F)cc(C#N)cc3Cl)n(C3CCC(C(N)=O)CC3)c2n1
InChIInChI=1S/C23H26ClFN8O2/c1-2-14(11-34)29-22-28-10-18-21(32-22)33(15-5-3-13(4-6-15)20(27)35)23(30-18)31-19-16(24)7-12(9-26)8-17(19)25/h7-8,10,13-15,34H,2-6,11H2,1H3,(H2,27,35)(H,30,31)(H,28,29,32)
InChIKeyDHLAPMZZNPUTKQ-UHFFFAOYSA-N
MW500.97 g/mol
LogP3.63
Rot. Bonds8

About 4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-(1-hydroxybutan-2-ylamino)purin-9-yl]cyclohexane-1-carboxamide

4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-(1-hydroxybutan-2-ylamino)purin-9-yl]cyclohexane-1-carboxamide (PubChem CID 121253838) has the molecular formula C23H26ClFN8O2 and a molecular weight of 500.97 g/mol. Its IUPAC name is 4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-(1-hydroxybutan-2-ylamino)purin-9-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-(1-hydroxybutan-2-ylamino)purin-9-yl]cyclohexane-1-carboxamide
PubChem CID121253838
Molecular FormulaC23H26ClFN8O2
Molecular Weight500.97 g/mol
Exact Mass500.19
IUPAC Name4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-(1-hydroxybutan-2-ylamino)purin-9-yl]cyclohexane-1-carboxamide
SMILESCCC(CO)Nc1ncc2nc(Nc3c(F)cc(C#N)cc3Cl)n(C3CCC(C(N)=O)CC3)c2n1
InChIInChI=1S/C23H26ClFN8O2/c1-2-14(11-34)29-22-28-10-18-21(32-22)33(15-5-3-13(4-6-15)20(27)35)23(30-18)31-19-16(24)7-12(9-26)8-17(19)25/h7-8,10,13-15,34H,2-6,11H2,1H3,(H2,27,35)(H,30,31)(H,28,29,32)
InChIKeyDHLAPMZZNPUTKQ-UHFFFAOYSA-N
XLogP3.63
TPSA154.77 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.97
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-(1-hydroxybutan-2-ylamino)purin-9-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-(1-hydroxybutan-2-ylamino)purin-9-yl]cyclohexane-1-carboxamide (CID 121253838) is 4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-(1-hydroxybutan-2-ylamino)purin-9-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-(1-hydroxybutan-2-ylamino)purin-9-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-(1-hydroxybutan-2-ylamino)purin-9-yl]cyclohexane-1-carboxamide is CCC(CO)Nc1ncc2nc(Nc3c(F)cc(C#N)cc3Cl)n(C3CCC(C(N)=O)CC3)c2n1.
What is the InChIKey of 4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-(1-hydroxybutan-2-ylamino)purin-9-yl]cyclohexane-1-carboxamide?
The InChIKey is DHLAPMZZNPUTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN8O2/c1-2-14(11-34)29-22-28-10-18-21(32-22)33(15-5-3-13(4-6-15)20(27)35)23(30-18)31-19-16(24)7-12(9-26)8-17(19)25/h7-8,10,13-15,34H,2-6,11H2,1H3,(H2,27,35)(H,30,31)(H,28,29,32).
What are the key properties of 4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-(1-hydroxybutan-2-ylamino)purin-9-yl]cyclohexane-1-carboxamide?
4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-(1-hydroxybutan-2-ylamino)purin-9-yl]cyclohexane-1-carboxamide has a molecular weight of 500.97 g/mol, XLogP of 3.63, 8 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-(1-hydroxybutan-2-ylamino)purin-9-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 121253838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).