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

C31H41N9O — CID 90325092

IUPACN-[(1R)-1-cyclobutylethyl]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]-2-(1H-1,2,4-triazol-5-yl)purin-6-amine
SMILESCC1CCC(Cn2c(N3CCOC[C@H]3c3ccccc3)nc3nc(-c4ncn[nH]4)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C31H41N9O/c1-20-11-13-22(14-12-20)17-40-26-27(34-21(2)23-9-6-10-23)35-30(29-32-19-33-38-29)36-28(26)37-31(40)39-15-16-41-18-25(39)24-7-4-3-5-8-24/h3-5,7-8,19-23,25H,6,9-18H2,1-2H3,(H,32,33,38)(H,34,35,36)/t20?,21-,22?,25+/m1/s1
InChIKeyRKGWXBUXXFDHQT-JSXIUCTPSA-N
MW555.73 g/mol
LogP5.62
Rot. Bonds8

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

N-[(1R)-1-cyclobutylethyl]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]-2-(1H-1,2,4-triazol-5-yl)purin-6-amine (PubChem CID 90325092) has the molecular formula C31H41N9O and a molecular weight of 555.73 g/mol. Its IUPAC name is N-[(1R)-1-cyclobutylethyl]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]-2-(1H-1,2,4-triazol-5-yl)purin-6-amine.

Molecular Properties

Compound NameN-[(1R)-1-cyclobutylethyl]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]-2-(1H-1,2,4-triazol-5-yl)purin-6-amine
PubChem CID90325092
Molecular FormulaC31H41N9O
Molecular Weight555.73 g/mol
Exact Mass555.34
IUPAC NameN-[(1R)-1-cyclobutylethyl]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]-2-(1H-1,2,4-triazol-5-yl)purin-6-amine
SMILESCC1CCC(Cn2c(N3CCOC[C@H]3c3ccccc3)nc3nc(-c4ncn[nH]4)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C31H41N9O/c1-20-11-13-22(14-12-20)17-40-26-27(34-21(2)23-9-6-10-23)35-30(29-32-19-33-38-29)36-28(26)37-31(40)39-15-16-41-18-25(39)24-7-4-3-5-8-24/h3-5,7-8,19-23,25H,6,9-18H2,1-2H3,(H,32,33,38)(H,34,35,36)/t20?,21-,22?,25+/m1/s1
InChIKeyRKGWXBUXXFDHQT-JSXIUCTPSA-N
XLogP5.62
TPSA109.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.73
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[(1R)-1-cyclobutylethyl]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]-2-(1H-1,2,4-triazol-5-yl)purin-6-amine with MolForge

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Related Compounds

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
(6-{[(1r)-1-Cyclobutylethyl]amino}-7-[(trans-4-methylcyclohexyl)methyl]-8-[(3r)-3-phenylmorpholin-4-yl]-7h-purin-2-yl)methanol
CID 90319516
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
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
4-[8-methyl-9-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methyl]purin-6-yl]morpholine
CID 137637969
n-[(1r)-1-Cyclopropylethyl]-8-(3-methylphenyl)-2-(1h-1,2,4-triazol-3-yl)-7-[4-(trifluoromethyl)benzyl]-7h-purin-6-amine
CID 118566489
5-(6-{[(1r)-1-Cyclobutylethyl]amino}-7-[(trans-4-methylcyclohexyl) methyl]-8-[(2r,3r)-2-methyl-3-phenylmorpholin-4-yl]-7h-purin-2-yl)-1,3,4-oxadiazol-2(3h)-one
CID 118558697
3-(6-{[(1r)-1-Cyclobutylethyl]amino}-7-[(trans-4-methylcyclohexyl) methyl]-8-[(3r)-3-phenylmorpholin-4-yl]-7h-purin-2-yl)-1,2,4-oxadiazol-5(4h)-one
CID 134819345
2-((6-(((r)-1-Cyclobutylethyl)amino)-7-((trans-4-methylcyclohexyl)meth-yl)-8-((3r)-3-phenylmorpholino)-7h-purin-2-yl)amino)ethanol
CID 90317684
n-[(1r)-1-Cyclobutylethyl]-7-[(trans-4-methylcyclohexyl)methyl]-2-(1-methyl-1h-tetrazol-5-yl)-8-[(3r)-3-phenylmorpholin-4-yl]-7h-purin-6-amine
CID 90318174
n-[(1r)-1-Cyclobutylethyl]-n-methyl-7-[(trans-4-methylcyclohexyl)meth-yl]-8-[(3r)-3-phenylmorpholin-4-yl]-7h-purin-2,6-diamine
CID 90323180

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-cyclobutylethyl]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]-2-(1H-1,2,4-triazol-5-yl)purin-6-amine?
The IUPAC name of N-[(1R)-1-cyclobutylethyl]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]-2-(1H-1,2,4-triazol-5-yl)purin-6-amine (CID 90325092) is N-[(1R)-1-cyclobutylethyl]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]-2-(1H-1,2,4-triazol-5-yl)purin-6-amine.
What is the SMILES notation for N-[(1R)-1-cyclobutylethyl]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]-2-(1H-1,2,4-triazol-5-yl)purin-6-amine?
The canonical SMILES for N-[(1R)-1-cyclobutylethyl]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]-2-(1H-1,2,4-triazol-5-yl)purin-6-amine is CC1CCC(Cn2c(N3CCOC[C@H]3c3ccccc3)nc3nc(-c4ncn[nH]4)nc(N[C@H](C)C4CCC4)c32)CC1.
What is the InChIKey of N-[(1R)-1-cyclobutylethyl]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]-2-(1H-1,2,4-triazol-5-yl)purin-6-amine?
The InChIKey is RKGWXBUXXFDHQT-JSXIUCTPSA-N. The full InChI is InChI=1S/C31H41N9O/c1-20-11-13-22(14-12-20)17-40-26-27(34-21(2)23-9-6-10-23)35-30(29-32-19-33-38-29)36-28(26)37-31(40)39-15-16-41-18-25(39)24-7-4-3-5-8-24/h3-5,7-8,19-23,25H,6,9-18H2,1-2H3,(H,32,33,38)(H,34,35,36)/t20?,21-,22?,25+/m1/s1.
What are the key properties of N-[(1R)-1-cyclobutylethyl]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]-2-(1H-1,2,4-triazol-5-yl)purin-6-amine?
N-[(1R)-1-cyclobutylethyl]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]-2-(1H-1,2,4-triazol-5-yl)purin-6-amine has a molecular weight of 555.73 g/mol, XLogP of 5.62, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-cyclobutylethyl]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]-2-(1H-1,2,4-triazol-5-yl)purin-6-amine is sourced from PubChem (CID 90325092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).