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

C28H42N6O3 — CID 134819443

IUPAC6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(6-oxo-4-propan-2-ylpiperidin-2-yl)purine-2-carboxylic acid
SMILESCC1CCC(Cn2c(C3CC(C(C)C)CC(=O)N3)nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C28H42N6O3/c1-15(2)20-12-21(30-22(35)13-20)27-33-25-23(34(27)14-18-10-8-16(3)9-11-18)24(31-26(32-25)28(36)37)29-17(4)19-6-5-7-19/h15-21H,5-14H2,1-4H3,(H,30,35)(H,36,37)(H,29,31,32)/t16?,17-,18?,20?,21?/m1/s1
InChIKeyYQGUYWKYQPHYRN-CPEXYAJLSA-N
MW510.68 g/mol
LogP5.17
Rot. Bonds8

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

6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(6-oxo-4-propan-2-ylpiperidin-2-yl)purine-2-carboxylic acid (PubChem CID 134819443) has the molecular formula C28H42N6O3 and a molecular weight of 510.68 g/mol. Its IUPAC name is 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(6-oxo-4-propan-2-ylpiperidin-2-yl)purine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(6-oxo-4-propan-2-ylpiperidin-2-yl)purine-2-carboxylic acid
PubChem CID134819443
Molecular FormulaC28H42N6O3
Molecular Weight510.68 g/mol
Exact Mass510.33
IUPAC Name6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(6-oxo-4-propan-2-ylpiperidin-2-yl)purine-2-carboxylic acid
SMILESCC1CCC(Cn2c(C3CC(C(C)C)CC(=O)N3)nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C28H42N6O3/c1-15(2)20-12-21(30-22(35)13-20)27-33-25-23(34(27)14-18-10-8-16(3)9-11-18)24(31-26(32-25)28(36)37)29-17(4)19-6-5-7-19/h15-21H,5-14H2,1-4H3,(H,30,35)(H,36,37)(H,29,31,32)/t16?,17-,18?,20?,21?/m1/s1
InChIKeyYQGUYWKYQPHYRN-CPEXYAJLSA-N
XLogP5.17
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.68
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

6-[[(1R)-1-cyclobutylethyl]amino]-8-cyclohexyl-7-[(4-methylcyclohexyl)methyl]purine-2-carboxamide
CID 118558833
(Z)-[amino-[6-[[(1R)-1-cyclobutylethyl]amino]-8-cyclopentyl-7-[(4-methylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid
CID 134468693
6-(1-cyclobutylethylamino)-8-[2-(4-fluorophenyl)piperidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid
CID 123786624
6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(2R)-2-phenylpiperidin-1-yl]purine-2-carboxylic acid
CID 90325661
6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid
CID 90325336
6-[[(1R)-1-cyclobutylethyl]amino]-8-(4-ethyl-2-pyridinyl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid
CID 90320007
6-(1-cyclobutylethylamino)-8-[2-(3-fluorophenyl)pyrrolidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid
CID 123887478
8-cyclobutyl-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile
CID 118558778
3-[8-cyclobutyl-6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 137053558
6-[[(1R)-1-cyclobutylethyl]amino]-8-[2-(3-methoxyphenyl)piperidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid
CID 118558646
6-(1-cyclobutylethylamino)-7-[(4-ethylcyclohexyl)methyl]-8-(3-methylphenyl)purine-2-carboxylic acid
CID 123824384
[amino-[6-(1-cyclobutylethylamino)-8-(cyclopenten-1-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid
CID 123332415

Frequently Asked Questions

What is the IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(6-oxo-4-propan-2-ylpiperidin-2-yl)purine-2-carboxylic acid?
The IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(6-oxo-4-propan-2-ylpiperidin-2-yl)purine-2-carboxylic acid (CID 134819443) is 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(6-oxo-4-propan-2-ylpiperidin-2-yl)purine-2-carboxylic acid.
What is the SMILES notation for 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(6-oxo-4-propan-2-ylpiperidin-2-yl)purine-2-carboxylic acid?
The canonical SMILES for 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(6-oxo-4-propan-2-ylpiperidin-2-yl)purine-2-carboxylic acid is CC1CCC(Cn2c(C3CC(C(C)C)CC(=O)N3)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-(6-oxo-4-propan-2-ylpiperidin-2-yl)purine-2-carboxylic acid?
The InChIKey is YQGUYWKYQPHYRN-CPEXYAJLSA-N. The full InChI is InChI=1S/C28H42N6O3/c1-15(2)20-12-21(30-22(35)13-20)27-33-25-23(34(27)14-18-10-8-16(3)9-11-18)24(31-26(32-25)28(36)37)29-17(4)19-6-5-7-19/h15-21H,5-14H2,1-4H3,(H,30,35)(H,36,37)(H,29,31,32)/t16?,17-,18?,20?,21?/m1/s1.
What are the key properties of 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(6-oxo-4-propan-2-ylpiperidin-2-yl)purine-2-carboxylic acid?
6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(6-oxo-4-propan-2-ylpiperidin-2-yl)purine-2-carboxylic acid has a molecular weight of 510.68 g/mol, XLogP of 5.17, 8 rotatable bonds, 3 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-(6-oxo-4-propan-2-ylpiperidin-2-yl)purine-2-carboxylic acid is sourced from PubChem (CID 134819443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).