2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-6-amine

C32H39ClN6O3 — CID 118558955

IUPAC2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-6-amine
SMILESCOc1ccc(CNc2nc(Cl)nc3nc(N4CCOC[C@H]4c4ccccc4)n(CC4CCC(C)CC4)c23)c(OC)c1
InChIInChI=1S/C32H39ClN6O3/c1-21-9-11-22(12-10-21)19-39-28-29(34-18-24-13-14-25(40-2)17-27(24)41-3)35-31(33)36-30(28)37-32(39)38-15-16-42-20-26(38)23-7-5-4-6-8-23/h4-8,13-14,17,21-22,26H,9-12,15-16,18-20H2,1-3H3,(H,34,35,36)/t21?,22?,26-/m0/s1
InChIKeyVRVMUYCADIJDSZ-LUFKIMSYSA-N
MW591.16 g/mol
LogP6.51
Rot. Bonds9

About 2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-6-amine

2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-6-amine (PubChem CID 118558955) has the molecular formula C32H39ClN6O3 and a molecular weight of 591.16 g/mol. Its IUPAC name is 2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-6-amine.

Molecular Properties

Compound Name2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-6-amine
PubChem CID118558955
Molecular FormulaC32H39ClN6O3
Molecular Weight591.16 g/mol
Exact Mass590.28
IUPAC Name2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-6-amine
SMILESCOc1ccc(CNc2nc(Cl)nc3nc(N4CCOC[C@H]4c4ccccc4)n(CC4CCC(C)CC4)c23)c(OC)c1
InChIInChI=1S/C32H39ClN6O3/c1-21-9-11-22(12-10-21)19-39-28-29(34-18-24-13-14-25(40-2)17-27(24)41-3)35-31(33)36-30(28)37-32(39)38-15-16-42-20-26(38)23-7-5-4-6-8-23/h4-8,13-14,17,21-22,26H,9-12,15-16,18-20H2,1-3H3,(H,34,35,36)/t21?,22?,26-/m0/s1
InChIKeyVRVMUYCADIJDSZ-LUFKIMSYSA-N
XLogP6.51
TPSA86.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.16
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Launch Full Analysis

Related Compounds

5-chloro-1-[2-chloro-7-[(4-methylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-6-yl]pyridin-2-one
CID 118558857
4-[4,6-dichloro-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]-3-phenylmorpholine
CID 123411495
1-[6-(2-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]ethane-1,2-diol
CID 90318920
5-[6-(5-chloro-2-methoxy-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
CID 90319691
(Z)-[amino-[6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]methylidene]carbamic acid
CID 144678495
6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-N-methylsulfanyl-8-[(3R)-3-phenylmorpholin-4-yl]purine-2-carboxamide
CID 90325169
3-[7-[(4-methylcyclohexyl)methyl]-6-(oxan-4-yl)-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 136632400
3-[6-(3-chloro-2-fluorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 137133821
4-(5-chloro-3-pyridinyl)-N-methyl-3-[(4-methylcyclohexyl)methyl]-2-(3-phenylmorpholin-4-yl)imidazo[4,5-c]pyridine-6-carboxamide
CID 123588696
2-chloro-N-[(2,4-dimethoxyphenyl)methyl]quinazolin-4-amine
CID 87481246
4-[2-chloro-7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)purin-8-yl]morpholine
CID 118558979
6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(2R)-2-phenylpiperidin-1-yl]purine-2-carboxylic acid
CID 90325661

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-6-amine?
The IUPAC name of 2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-6-amine (CID 118558955) is 2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-6-amine.
What is the SMILES notation for 2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-6-amine?
The canonical SMILES for 2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-6-amine is COc1ccc(CNc2nc(Cl)nc3nc(N4CCOC[C@H]4c4ccccc4)n(CC4CCC(C)CC4)c23)c(OC)c1.
What is the InChIKey of 2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-6-amine?
The InChIKey is VRVMUYCADIJDSZ-LUFKIMSYSA-N. The full InChI is InChI=1S/C32H39ClN6O3/c1-21-9-11-22(12-10-21)19-39-28-29(34-18-24-13-14-25(40-2)17-27(24)41-3)35-31(33)36-30(28)37-32(39)38-15-16-42-20-26(38)23-7-5-4-6-8-23/h4-8,13-14,17,21-22,26H,9-12,15-16,18-20H2,1-3H3,(H,34,35,36)/t21?,22?,26-/m0/s1.
What are the key properties of 2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-6-amine?
2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-6-amine has a molecular weight of 591.16 g/mol, XLogP of 6.51, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-6-amine is sourced from PubChem (CID 118558955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).