4-[8-(2,6-dichloroanilino)-2-[[(3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide

C25H31Cl2N7O2 — CID 121261039

IUPAC4-[8-(2,6-dichloroanilino)-2-[[(3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide
SMILESC[C@@H]1CCC(Nc2ncc3nc(Nc4c(Cl)cccc4Cl)n(C4CCC(C(N)=O)CC4)c3n2)C[C@H]1O
InChIInChI=1S/C25H31Cl2N7O2/c1-13-5-8-15(11-20(13)35)30-24-29-12-19-23(33-24)34(16-9-6-14(7-10-16)22(28)36)25(31-19)32-21-17(26)3-2-4-18(21)27/h2-4,12-16,20,35H,5-11H2,1H3,(H2,28,36)(H,31,32)(H,29,30,33)/t13-,14?,15?,16?,20-/m1/s1
InChIKeyCLHVAFXVIKXNIJ-SLBTVSONSA-N
MW532.48 g/mol
LogP5.05
Rot. Bonds6

About 4-[8-(2,6-dichloroanilino)-2-[[(3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide

4-[8-(2,6-dichloroanilino)-2-[[(3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide (PubChem CID 121261039) has the molecular formula C25H31Cl2N7O2 and a molecular weight of 532.48 g/mol. Its IUPAC name is 4-[8-(2,6-dichloroanilino)-2-[[(3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[8-(2,6-dichloroanilino)-2-[[(3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide
PubChem CID121261039
Molecular FormulaC25H31Cl2N7O2
Molecular Weight532.48 g/mol
Exact Mass531.19
IUPAC Name4-[8-(2,6-dichloroanilino)-2-[[(3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide
SMILESC[C@@H]1CCC(Nc2ncc3nc(Nc4c(Cl)cccc4Cl)n(C4CCC(C(N)=O)CC4)c3n2)C[C@H]1O
InChIInChI=1S/C25H31Cl2N7O2/c1-13-5-8-15(11-20(13)35)30-24-29-12-19-23(33-24)34(16-9-6-14(7-10-16)22(28)36)25(31-19)32-21-17(26)3-2-4-18(21)27/h2-4,12-16,20,35H,5-11H2,1H3,(H2,28,36)(H,31,32)(H,29,30,33)/t13-,14?,15?,16?,20-/m1/s1
InChIKeyCLHVAFXVIKXNIJ-SLBTVSONSA-N
XLogP5.05
TPSA130.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.48
LogP ≤ 55.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[8-(2,6-dichloroanilino)-2-[[(3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]purin-9-yl]cyclohexane-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

Related Compounds

4-[2-[[(1S,3S)-3-hydroxycyclopentyl]amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 121254495
4-[8-(2-chloro-6-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide
CID 121254379
3-[[9-(4-carbamoylcyclohexyl)-8-(2,6-dichloroanilino)purin-2-yl]amino]piperidine-1-carboxylic acid
CID 130475776
4-[2-[(3-hydroxycyclohexyl)amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 140709270
4-[2-[(2-methyloxan-4-yl)amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 140709258
4-[8-(2,6-difluoroanilino)-2-[[(1R,3R)-3-hydroxy-4,4-dimethylcyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide
CID 121254212
4-[2-(oxan-4-ylamino)-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 121253880
4-[8-(3-chloroanilino)-2-(cyclopentylamino)purin-9-yl]cyclohexane-1-carboxamide
CID 121253798
methyl (3R)-3-[[9-(4-carbamoylcyclohexyl)-8-(2-chloro-6-fluoroanilino)purin-2-yl]amino]piperidine-1-carboxylate
CID 121254150
4-[8-(2,6-dichloro-4-cyanoanilino)-2-[[(2R,4R)-2-methyloxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide
CID 140709324
4-[8-(2,6-dichloro-4-cyanoanilino)-2-[[(1R,3R)-3-hydroxycyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide
CID 121253794
4-[2-(oxan-4-ylamino)-8-(2,4,5-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 121254227

Frequently Asked Questions

What is the IUPAC name of 4-[8-(2,6-dichloroanilino)-2-[[(3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[8-(2,6-dichloroanilino)-2-[[(3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide (CID 121261039) is 4-[8-(2,6-dichloroanilino)-2-[[(3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[8-(2,6-dichloroanilino)-2-[[(3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[8-(2,6-dichloroanilino)-2-[[(3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide is C[C@@H]1CCC(Nc2ncc3nc(Nc4c(Cl)cccc4Cl)n(C4CCC(C(N)=O)CC4)c3n2)C[C@H]1O.
What is the InChIKey of 4-[8-(2,6-dichloroanilino)-2-[[(3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide?
The InChIKey is CLHVAFXVIKXNIJ-SLBTVSONSA-N. The full InChI is InChI=1S/C25H31Cl2N7O2/c1-13-5-8-15(11-20(13)35)30-24-29-12-19-23(33-24)34(16-9-6-14(7-10-16)22(28)36)25(31-19)32-21-17(26)3-2-4-18(21)27/h2-4,12-16,20,35H,5-11H2,1H3,(H2,28,36)(H,31,32)(H,29,30,33)/t13-,14?,15?,16?,20-/m1/s1.
What are the key properties of 4-[8-(2,6-dichloroanilino)-2-[[(3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide?
4-[8-(2,6-dichloroanilino)-2-[[(3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide has a molecular weight of 532.48 g/mol, XLogP of 5.05, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(2,6-dichloroanilino)-2-[[(3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 121261039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).