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

C28H44N6O2 — CID 90325267

IUPAC6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(2-propan-2-ylpiperidin-1-yl)purine-2-carboxylic acid
SMILESCC1CCC(Cn2c(N3CCCCC3C(C)C)nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C28H44N6O2/c1-17(2)22-10-5-6-15-33(22)28-32-25-23(34(28)16-20-13-11-18(3)12-14-20)24(30-26(31-25)27(35)36)29-19(4)21-8-7-9-21/h17-22H,5-16H2,1-4H3,(H,35,36)(H,29,30,31)/t18?,19-,20?,22?/m1/s1
InChIKeyKIDCBBFKBGIRJO-CSZDUODLSA-N
MW496.70 g/mol
LogP5.97
Rot. Bonds8

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

6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(2-propan-2-ylpiperidin-1-yl)purine-2-carboxylic acid (PubChem CID 90325267) has the molecular formula C28H44N6O2 and a molecular weight of 496.70 g/mol. Its IUPAC name is 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(2-propan-2-ylpiperidin-1-yl)purine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(2-propan-2-ylpiperidin-1-yl)purine-2-carboxylic acid
PubChem CID90325267
Molecular FormulaC28H44N6O2
Molecular Weight496.70 g/mol
Exact Mass496.35
IUPAC Name6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(2-propan-2-ylpiperidin-1-yl)purine-2-carboxylic acid
SMILESCC1CCC(Cn2c(N3CCCCC3C(C)C)nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C28H44N6O2/c1-17(2)22-10-5-6-15-33(22)28-32-25-23(34(28)16-20-13-11-18(3)12-14-20)24(30-26(31-25)27(35)36)29-19(4)21-8-7-9-21/h17-22H,5-16H2,1-4H3,(H,35,36)(H,29,30,31)/t18?,19-,20?,22?/m1/s1
InChIKeyKIDCBBFKBGIRJO-CSZDUODLSA-N
XLogP5.97
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.70
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(2-propan-2-ylpiperidin-1-yl)purine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(2-propan-2-ylpiperidin-1-yl)purine-2-carboxylic acid?
The IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(2-propan-2-ylpiperidin-1-yl)purine-2-carboxylic acid (CID 90325267) is 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(2-propan-2-ylpiperidin-1-yl)purine-2-carboxylic acid.
What is the SMILES notation for 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(2-propan-2-ylpiperidin-1-yl)purine-2-carboxylic acid?
The canonical SMILES for 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(2-propan-2-ylpiperidin-1-yl)purine-2-carboxylic acid is CC1CCC(Cn2c(N3CCCCC3C(C)C)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-(2-propan-2-ylpiperidin-1-yl)purine-2-carboxylic acid?
The InChIKey is KIDCBBFKBGIRJO-CSZDUODLSA-N. The full InChI is InChI=1S/C28H44N6O2/c1-17(2)22-10-5-6-15-33(22)28-32-25-23(34(28)16-20-13-11-18(3)12-14-20)24(30-26(31-25)27(35)36)29-19(4)21-8-7-9-21/h17-22H,5-16H2,1-4H3,(H,35,36)(H,29,30,31)/t18?,19-,20?,22?/m1/s1.
What are the key properties of 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(2-propan-2-ylpiperidin-1-yl)purine-2-carboxylic acid?
6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(2-propan-2-ylpiperidin-1-yl)purine-2-carboxylic acid has a molecular weight of 496.70 g/mol, XLogP of 5.97, 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-(2-propan-2-ylpiperidin-1-yl)purine-2-carboxylic acid is sourced from PubChem (CID 90325267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).