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

C32H43N9O2 — CID 136632641

IUPAC5-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-2-methyl-4H-1,2,4-triazol-3-one
SMILESCC1CCC(Cn2c(N3CCOC[C@H]3c3ccccc3)nc3nc(-c4nn(C)c(=O)[nH]4)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C32H43N9O2/c1-20-12-14-22(15-13-20)18-41-26-27(33-21(2)23-10-7-11-23)34-29(30-37-32(42)39(3)38-30)35-28(26)36-31(41)40-16-17-43-19-25(40)24-8-5-4-6-9-24/h4-6,8-9,20-23,25H,7,10-19H2,1-3H3,(H,33,34,35)(H,37,38,42)/t20?,21-,22?,25+/m1/s1
InChIKeyPSQIQIKLIJXJIY-JSXIUCTPSA-N
MW585.76 g/mol
LogP4.92
Rot. Bonds8

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

5-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-2-methyl-4H-1,2,4-triazol-3-one (PubChem CID 136632641) has the molecular formula C32H43N9O2 and a molecular weight of 585.76 g/mol. Its IUPAC name is 5-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-2-methyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-2-methyl-4H-1,2,4-triazol-3-one
PubChem CID136632641
Molecular FormulaC32H43N9O2
Molecular Weight585.76 g/mol
Exact Mass585.35
IUPAC Name5-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-2-methyl-4H-1,2,4-triazol-3-one
SMILESCC1CCC(Cn2c(N3CCOC[C@H]3c3ccccc3)nc3nc(-c4nn(C)c(=O)[nH]4)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C32H43N9O2/c1-20-12-14-22(15-13-20)18-41-26-27(33-21(2)23-10-7-11-23)34-29(30-37-32(42)39(3)38-30)35-28(26)36-31(41)40-16-17-43-19-25(40)24-8-5-4-6-9-24/h4-6,8-9,20-23,25H,7,10-19H2,1-3H3,(H,33,34,35)(H,37,38,42)/t20?,21-,22?,25+/m1/s1
InChIKeyPSQIQIKLIJXJIY-JSXIUCTPSA-N
XLogP4.92
TPSA118.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.76
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-2-methyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-2-methyl-4H-1,2,4-triazol-3-one (CID 136632641) is 5-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-2-methyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-2-methyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-2-methyl-4H-1,2,4-triazol-3-one is CC1CCC(Cn2c(N3CCOC[C@H]3c3ccccc3)nc3nc(-c4nn(C)c(=O)[nH]4)nc(N[C@H](C)C4CCC4)c32)CC1.
What is the InChIKey of 5-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-2-methyl-4H-1,2,4-triazol-3-one?
The InChIKey is PSQIQIKLIJXJIY-JSXIUCTPSA-N. The full InChI is InChI=1S/C32H43N9O2/c1-20-12-14-22(15-13-20)18-41-26-27(33-21(2)23-10-7-11-23)34-29(30-37-32(42)39(3)38-30)35-28(26)36-31(41)40-16-17-43-19-25(40)24-8-5-4-6-9-24/h4-6,8-9,20-23,25H,7,10-19H2,1-3H3,(H,33,34,35)(H,37,38,42)/t20?,21-,22?,25+/m1/s1.
What are the key properties of 5-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-2-methyl-4H-1,2,4-triazol-3-one?
5-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-2-methyl-4H-1,2,4-triazol-3-one has a molecular weight of 585.76 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-2-methyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 136632641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).