6-N-[(1R)-1-cyclobutylethyl]-2-N-methyl-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purine-2,6-diamine

C30H43N7O — CID 90323180

IUPAC6-N-[(1R)-1-cyclobutylethyl]-2-N-methyl-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purine-2,6-diamine
SMILESCNc1nc(N[C@H](C)C2CCC2)c2c(n1)nc(N1CCOC[C@H]1c1ccccc1)n2CC1CCC(C)CC1
InChIInChI=1S/C30H43N7O/c1-20-12-14-22(15-13-20)18-37-26-27(32-21(2)23-10-7-11-23)33-29(31-3)34-28(26)35-30(37)36-16-17-38-19-25(36)24-8-5-4-6-9-24/h4-6,8-9,20-23,25H,7,10-19H2,1-3H3,(H2,31,32,33,34)/t20?,21-,22?,25+/m1/s1
InChIKeyNCYCMEAXMFMBJM-JSXIUCTPSA-N
MW517.72 g/mol
LogP5.87
Rot. Bonds8

About 6-N-[(1R)-1-cyclobutylethyl]-2-N-methyl-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purine-2,6-diamine

6-N-[(1R)-1-cyclobutylethyl]-2-N-methyl-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purine-2,6-diamine (PubChem CID 90323180) has the molecular formula C30H43N7O and a molecular weight of 517.72 g/mol. Its IUPAC name is 6-N-[(1R)-1-cyclobutylethyl]-2-N-methyl-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purine-2,6-diamine.

Molecular Properties

Compound Name6-N-[(1R)-1-cyclobutylethyl]-2-N-methyl-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purine-2,6-diamine
PubChem CID90323180
Molecular FormulaC30H43N7O
Molecular Weight517.72 g/mol
Exact Mass517.35
IUPAC Name6-N-[(1R)-1-cyclobutylethyl]-2-N-methyl-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purine-2,6-diamine
SMILESCNc1nc(N[C@H](C)C2CCC2)c2c(n1)nc(N1CCOC[C@H]1c1ccccc1)n2CC1CCC(C)CC1
InChIInChI=1S/C30H43N7O/c1-20-12-14-22(15-13-20)18-37-26-27(32-21(2)23-10-7-11-23)33-29(31-3)34-28(26)35-30(37)36-16-17-38-19-25(36)24-8-5-4-6-9-24/h4-6,8-9,20-23,25H,7,10-19H2,1-3H3,(H2,31,32,33,34)/t20?,21-,22?,25+/m1/s1
InChIKeyNCYCMEAXMFMBJM-JSXIUCTPSA-N
XLogP5.87
TPSA80.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.72
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-N-[(1R)-1-cyclobutylethyl]-2-N-methyl-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purine-2,6-diamine with MolForge

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Related Compounds

6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-N-methylsulfanyl-8-[(3R)-3-phenylmorpholin-4-yl]purine-2-carboxamide
CID 90325169
6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(2R)-2-phenylpiperidin-1-yl]purine-2-carboxylic acid
CID 90325661
1-[6-(2-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]ethane-1,2-diol
CID 90318920
6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3S)-3-phenylmorpholin-4-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90318932
4-[6-chloro-4-(1-cyclobutylethoxy)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]-3-phenylmorpholine
CID 123319704
6-(1-cyclobutylethylamino)-8-[2-(4-fluorophenyl)piperidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid
CID 123786624
6-(1-cyclobutylethylamino)-8-[2-(3-fluorophenyl)pyrrolidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid
CID 123887478
(Z)-[[8-[(2R)-4-acetyl-2-phenylpiperazin-1-yl]-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-aminomethylidene]carbamic acid
CID 144678454
6-[[(1R)-1-cyclobutylethyl]amino]-8-[2-(3-methoxyphenyl)piperidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid
CID 118558646
4-[4,6-dichloro-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]-3-phenylmorpholine
CID 123411495
3-[7-[(4-ethenylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 137283773
2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-6-amine
CID 118558955

Frequently Asked Questions

What is the IUPAC name of 6-N-[(1R)-1-cyclobutylethyl]-2-N-methyl-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purine-2,6-diamine?
The IUPAC name of 6-N-[(1R)-1-cyclobutylethyl]-2-N-methyl-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purine-2,6-diamine (CID 90323180) is 6-N-[(1R)-1-cyclobutylethyl]-2-N-methyl-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purine-2,6-diamine.
What is the SMILES notation for 6-N-[(1R)-1-cyclobutylethyl]-2-N-methyl-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purine-2,6-diamine?
The canonical SMILES for 6-N-[(1R)-1-cyclobutylethyl]-2-N-methyl-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purine-2,6-diamine is CNc1nc(N[C@H](C)C2CCC2)c2c(n1)nc(N1CCOC[C@H]1c1ccccc1)n2CC1CCC(C)CC1.
What is the InChIKey of 6-N-[(1R)-1-cyclobutylethyl]-2-N-methyl-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purine-2,6-diamine?
The InChIKey is NCYCMEAXMFMBJM-JSXIUCTPSA-N. The full InChI is InChI=1S/C30H43N7O/c1-20-12-14-22(15-13-20)18-37-26-27(32-21(2)23-10-7-11-23)33-29(31-3)34-28(26)35-30(37)36-16-17-38-19-25(36)24-8-5-4-6-9-24/h4-6,8-9,20-23,25H,7,10-19H2,1-3H3,(H2,31,32,33,34)/t20?,21-,22?,25+/m1/s1.
What are the key properties of 6-N-[(1R)-1-cyclobutylethyl]-2-N-methyl-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purine-2,6-diamine?
6-N-[(1R)-1-cyclobutylethyl]-2-N-methyl-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purine-2,6-diamine has a molecular weight of 517.72 g/mol, XLogP of 5.87, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(1R)-1-cyclobutylethyl]-2-N-methyl-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purine-2,6-diamine is sourced from PubChem (CID 90323180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).