6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(3-methyl-2-phenylpiperidin-1-yl)purine-2-carboxylic acid

C32H44N6O2 — CID 90325048

IUPAC6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(3-methyl-2-phenylpiperidin-1-yl)purine-2-carboxylic acid
SMILESCC1CCC(Cn2c(N3CCCC(C)C3c3ccccc3)nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C32H44N6O2/c1-20-14-16-23(17-15-20)19-38-27-28(33-22(3)24-12-7-13-24)34-30(31(39)40)35-29(27)36-32(38)37-18-8-9-21(2)26(37)25-10-5-4-6-11-25/h4-6,10-11,20-24,26H,7-9,12-19H2,1-3H3,(H,39,40)(H,33,34,35)/t20?,21?,22-,23?,26?/m1/s1
InChIKeyRGEKKEWXGMWQNT-KUXNUNMPSA-N
MW544.74 g/mol
LogP6.93
Rot. Bonds8

About 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(3-methyl-2-phenylpiperidin-1-yl)purine-2-carboxylic acid

6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(3-methyl-2-phenylpiperidin-1-yl)purine-2-carboxylic acid (PubChem CID 90325048) has the molecular formula C32H44N6O2 and a molecular weight of 544.74 g/mol. Its IUPAC name is 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(3-methyl-2-phenylpiperidin-1-yl)purine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(3-methyl-2-phenylpiperidin-1-yl)purine-2-carboxylic acid
PubChem CID90325048
Molecular FormulaC32H44N6O2
Molecular Weight544.74 g/mol
Exact Mass544.35
IUPAC Name6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(3-methyl-2-phenylpiperidin-1-yl)purine-2-carboxylic acid
SMILESCC1CCC(Cn2c(N3CCCC(C)C3c3ccccc3)nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C32H44N6O2/c1-20-14-16-23(17-15-20)19-38-27-28(33-22(3)24-12-7-13-24)34-30(31(39)40)35-29(27)36-32(38)37-18-8-9-21(2)26(37)25-10-5-4-6-11-25/h4-6,10-11,20-24,26H,7-9,12-19H2,1-3H3,(H,39,40)(H,33,34,35)/t20?,21?,22-,23?,26?/m1/s1
InChIKeyRGEKKEWXGMWQNT-KUXNUNMPSA-N
XLogP6.93
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.74
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(3-methyl-2-phenylpiperidin-1-yl)purine-2-carboxylic acid?
The IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(3-methyl-2-phenylpiperidin-1-yl)purine-2-carboxylic acid (CID 90325048) is 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(3-methyl-2-phenylpiperidin-1-yl)purine-2-carboxylic acid.
What is the SMILES notation for 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(3-methyl-2-phenylpiperidin-1-yl)purine-2-carboxylic acid?
The canonical SMILES for 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(3-methyl-2-phenylpiperidin-1-yl)purine-2-carboxylic acid is CC1CCC(Cn2c(N3CCCC(C)C3c3ccccc3)nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c32)CC1.
What is the InChIKey of 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(3-methyl-2-phenylpiperidin-1-yl)purine-2-carboxylic acid?
The InChIKey is RGEKKEWXGMWQNT-KUXNUNMPSA-N. The full InChI is InChI=1S/C32H44N6O2/c1-20-14-16-23(17-15-20)19-38-27-28(33-22(3)24-12-7-13-24)34-30(31(39)40)35-29(27)36-32(38)37-18-8-9-21(2)26(37)25-10-5-4-6-11-25/h4-6,10-11,20-24,26H,7-9,12-19H2,1-3H3,(H,39,40)(H,33,34,35)/t20?,21?,22-,23?,26?/m1/s1.
What are the key properties of 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(3-methyl-2-phenylpiperidin-1-yl)purine-2-carboxylic acid?
6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(3-methyl-2-phenylpiperidin-1-yl)purine-2-carboxylic acid has a molecular weight of 544.74 g/mol, XLogP of 6.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(3-methyl-2-phenylpiperidin-1-yl)purine-2-carboxylic acid is sourced from PubChem (CID 90325048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).