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

C32H43N9O2 — CID 90325166

IUPAC3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCC1CCC(Cn2c(N3CCOC[C@H]3c3ccccc3)nc3nc(-c4n[nH]c(=O)n4C)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(30-37-38-32(42)39(30)3)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,38,42)(H,33,34,35)/t20?,21-,22?,25+/m1/s1
InChIKeyNRPYAIXVOJBLTQ-JSXIUCTPSA-N
MW585.76 g/mol
LogP4.92
Rot. Bonds8

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

3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 90325166) has the molecular formula C32H43N9O2 and a molecular weight of 585.76 g/mol. Its IUPAC name is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID90325166
Molecular FormulaC32H43N9O2
Molecular Weight585.76 g/mol
Exact Mass585.35
IUPAC Name3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCC1CCC(Cn2c(N3CCOC[C@H]3c3ccccc3)nc3nc(-c4n[nH]c(=O)n4C)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(30-37-38-32(42)39(30)3)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,38,42)(H,33,34,35)/t20?,21-,22?,25+/m1/s1
InChIKeyNRPYAIXVOJBLTQ-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 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-4-methyl-1H-1,2,4-triazol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-4-methyl-1H-1,2,4-triazol-5-one (CID 90325166) is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-4-methyl-1H-1,2,4-triazol-5-one is CC1CCC(Cn2c(N3CCOC[C@H]3c3ccccc3)nc3nc(-c4n[nH]c(=O)n4C)nc(N[C@H](C)C4CCC4)c32)CC1.
What is the InChIKey of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is NRPYAIXVOJBLTQ-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(30-37-38-32(42)39(30)3)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,38,42)(H,33,34,35)/t20?,21-,22?,25+/m1/s1.
What are the key properties of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-4-methyl-1H-1,2,4-triazol-5-one?
3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-4-methyl-1H-1,2,4-triazol-5-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 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 90325166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).