N-[(1R)-1-cyclobutylethyl]-7-[(4-methylcyclohexyl)methyl]-2-(1-methyltetrazol-5-yl)-8-[(3R)-3-phenylmorpholin-4-yl]purin-6-amine

C31H42N10O — CID 90318174

IUPACN-[(1R)-1-cyclobutylethyl]-7-[(4-methylcyclohexyl)methyl]-2-(1-methyltetrazol-5-yl)-8-[(3R)-3-phenylmorpholin-4-yl]purin-6-amine
SMILESCC1CCC(Cn2c(N3CCOC[C@H]3c3ccccc3)nc3nc(-c4nnnn4C)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C31H42N10O/c1-20-12-14-22(15-13-20)18-41-26-27(32-21(2)23-10-7-11-23)33-29(30-36-37-38-39(30)3)34-28(26)35-31(41)40-16-17-42-19-25(40)24-8-5-4-6-9-24/h4-6,8-9,20-23,25H,7,10-19H2,1-3H3,(H,32,33,34)/t20?,21-,22?,25+/m1/s1
InChIKeyVWGUMYMEYOHSTG-JSXIUCTPSA-N
MW570.75 g/mol
LogP5.02
Rot. Bonds8

About N-[(1R)-1-cyclobutylethyl]-7-[(4-methylcyclohexyl)methyl]-2-(1-methyltetrazol-5-yl)-8-[(3R)-3-phenylmorpholin-4-yl]purin-6-amine

N-[(1R)-1-cyclobutylethyl]-7-[(4-methylcyclohexyl)methyl]-2-(1-methyltetrazol-5-yl)-8-[(3R)-3-phenylmorpholin-4-yl]purin-6-amine (PubChem CID 90318174) has the molecular formula C31H42N10O and a molecular weight of 570.75 g/mol. Its IUPAC name is N-[(1R)-1-cyclobutylethyl]-7-[(4-methylcyclohexyl)methyl]-2-(1-methyltetrazol-5-yl)-8-[(3R)-3-phenylmorpholin-4-yl]purin-6-amine.

Molecular Properties

Compound NameN-[(1R)-1-cyclobutylethyl]-7-[(4-methylcyclohexyl)methyl]-2-(1-methyltetrazol-5-yl)-8-[(3R)-3-phenylmorpholin-4-yl]purin-6-amine
PubChem CID90318174
Molecular FormulaC31H42N10O
Molecular Weight570.75 g/mol
Exact Mass570.35
IUPAC NameN-[(1R)-1-cyclobutylethyl]-7-[(4-methylcyclohexyl)methyl]-2-(1-methyltetrazol-5-yl)-8-[(3R)-3-phenylmorpholin-4-yl]purin-6-amine
SMILESCC1CCC(Cn2c(N3CCOC[C@H]3c3ccccc3)nc3nc(-c4nnnn4C)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C31H42N10O/c1-20-12-14-22(15-13-20)18-41-26-27(32-21(2)23-10-7-11-23)33-29(30-36-37-38-39(30)3)34-28(26)35-31(41)40-16-17-42-19-25(40)24-8-5-4-6-9-24/h4-6,8-9,20-23,25H,7,10-19H2,1-3H3,(H,32,33,34)/t20?,21-,22?,25+/m1/s1
InChIKeyVWGUMYMEYOHSTG-JSXIUCTPSA-N
XLogP5.02
TPSA111.70 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500570.75
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

(2R)-2-{[6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl]amino}-2-phenylethan-1-ol
CID 6538920
6-{[(1R)-1-cyclobutylethyl]amino}-7-[(trans-4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]-7H-purine-2-carboxylic acid
CID 76900184
3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 136632751
(2S)-2-{[6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl]amino}-2-phenylethan-1-ol
CID 6538919
6-{[(1r)-1-Cyclobutylethyl]amino}-8-[(3s)-3-phenylmorpholin-4-yl]-7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid
CID 90318932
(6-{[(1r)-1-Cyclobutylethyl]amino}-7-[(trans-4-methylcyclohexyl)methyl]-8-[(3r)-3-phenylmorpholin-4-yl]-7h-purin-2-yl)methanol
CID 90319516
6-{[(1r)-1-Cyclobutylethyl]amino}-8-[(3r)-3-phenylmorpholin-4-yl]-7-[4-(trifluoromethyl)benzy]-7h-purine-2-carboxylic acid
CID 90325076
N-[(1R)-1-cyclobutylethyl]-7-[(trans-4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]-2-(4H-1,2,4-triazol-3-yl)-7H-purin-6-amine
CID 90325092
5-(6-{[(1R)-1-cyclobutylethyl]amino}-7-[(trans-4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]-7H-purin-2-yl)-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 90325166
5-(6-{[(1r)-1-Cyclobutylethyl]amino}-7-[(trans-4-methylcyclohexyl) methyl]-8-[(3r)-3-phenylmorpholin-4-yl]-7h-purin-2-yl)-1,3,4-oxadiazol-2(3h)-one
CID 90325513
3-[7-[(4-methylcyclohexyl)methyl]-6-phenyl-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 136499296
5-(6-{[(1r)-1-Cyclobutylethyl]amino}-7-[(trans-4-methylcyclohexyl)methyl]-8-[(3r)-3-phenylmorpholin-4-yl]-7h-purin-2-yl)-2-methyl-1,2-dihydro-3h-1,2,4-triazol-3-one
CID 136632641

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-cyclobutylethyl]-7-[(4-methylcyclohexyl)methyl]-2-(1-methyltetrazol-5-yl)-8-[(3R)-3-phenylmorpholin-4-yl]purin-6-amine?
The IUPAC name of N-[(1R)-1-cyclobutylethyl]-7-[(4-methylcyclohexyl)methyl]-2-(1-methyltetrazol-5-yl)-8-[(3R)-3-phenylmorpholin-4-yl]purin-6-amine (CID 90318174) is N-[(1R)-1-cyclobutylethyl]-7-[(4-methylcyclohexyl)methyl]-2-(1-methyltetrazol-5-yl)-8-[(3R)-3-phenylmorpholin-4-yl]purin-6-amine.
What is the SMILES notation for N-[(1R)-1-cyclobutylethyl]-7-[(4-methylcyclohexyl)methyl]-2-(1-methyltetrazol-5-yl)-8-[(3R)-3-phenylmorpholin-4-yl]purin-6-amine?
The canonical SMILES for N-[(1R)-1-cyclobutylethyl]-7-[(4-methylcyclohexyl)methyl]-2-(1-methyltetrazol-5-yl)-8-[(3R)-3-phenylmorpholin-4-yl]purin-6-amine is CC1CCC(Cn2c(N3CCOC[C@H]3c3ccccc3)nc3nc(-c4nnnn4C)nc(N[C@H](C)C4CCC4)c32)CC1.
What is the InChIKey of N-[(1R)-1-cyclobutylethyl]-7-[(4-methylcyclohexyl)methyl]-2-(1-methyltetrazol-5-yl)-8-[(3R)-3-phenylmorpholin-4-yl]purin-6-amine?
The InChIKey is VWGUMYMEYOHSTG-JSXIUCTPSA-N. The full InChI is InChI=1S/C31H42N10O/c1-20-12-14-22(15-13-20)18-41-26-27(32-21(2)23-10-7-11-23)33-29(30-36-37-38-39(30)3)34-28(26)35-31(41)40-16-17-42-19-25(40)24-8-5-4-6-9-24/h4-6,8-9,20-23,25H,7,10-19H2,1-3H3,(H,32,33,34)/t20?,21-,22?,25+/m1/s1.
What are the key properties of N-[(1R)-1-cyclobutylethyl]-7-[(4-methylcyclohexyl)methyl]-2-(1-methyltetrazol-5-yl)-8-[(3R)-3-phenylmorpholin-4-yl]purin-6-amine?
N-[(1R)-1-cyclobutylethyl]-7-[(4-methylcyclohexyl)methyl]-2-(1-methyltetrazol-5-yl)-8-[(3R)-3-phenylmorpholin-4-yl]purin-6-amine has a molecular weight of 570.75 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-cyclobutylethyl]-7-[(4-methylcyclohexyl)methyl]-2-(1-methyltetrazol-5-yl)-8-[(3R)-3-phenylmorpholin-4-yl]purin-6-amine is sourced from PubChem (CID 90318174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).