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

C30H41N7O2 — CID 90325252

IUPAC6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(2-pyridin-3-ylpiperidin-1-yl)purine-2-carboxylic acid
SMILESCC1CCC(Cn2c(N3CCCCC3c3cccnc3)nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C30H41N7O2/c1-19-11-13-21(14-12-19)18-37-25-26(32-20(2)22-7-5-8-22)33-28(29(38)39)34-27(25)35-30(37)36-16-4-3-10-24(36)23-9-6-15-31-17-23/h6,9,15,17,19-22,24H,3-5,7-8,10-14,16,18H2,1-2H3,(H,38,39)(H,32,33,34)/t19?,20-,21?,24?/m1/s1
InChIKeyASKWPPBHHPLPMZ-ZMRATOQGSA-N
MW531.71 g/mol
LogP6.08
Rot. Bonds8

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

6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(2-pyridin-3-ylpiperidin-1-yl)purine-2-carboxylic acid (PubChem CID 90325252) has the molecular formula C30H41N7O2 and a molecular weight of 531.71 g/mol. Its IUPAC name is 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(2-pyridin-3-ylpiperidin-1-yl)purine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(2-pyridin-3-ylpiperidin-1-yl)purine-2-carboxylic acid
PubChem CID90325252
Molecular FormulaC30H41N7O2
Molecular Weight531.71 g/mol
Exact Mass531.33
IUPAC Name6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(2-pyridin-3-ylpiperidin-1-yl)purine-2-carboxylic acid
SMILESCC1CCC(Cn2c(N3CCCCC3c3cccnc3)nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C30H41N7O2/c1-19-11-13-21(14-12-19)18-37-25-26(32-20(2)22-7-5-8-22)33-28(29(38)39)34-27(25)35-30(37)36-16-4-3-10-24(36)23-9-6-15-31-17-23/h6,9,15,17,19-22,24H,3-5,7-8,10-14,16,18H2,1-2H3,(H,38,39)(H,32,33,34)/t19?,20-,21?,24?/m1/s1
InChIKeyASKWPPBHHPLPMZ-ZMRATOQGSA-N
XLogP6.08
TPSA109.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.71
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(2-pyridin-3-ylpiperidin-1-yl)purine-2-carboxylic acid?
The IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(2-pyridin-3-ylpiperidin-1-yl)purine-2-carboxylic acid (CID 90325252) is 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(2-pyridin-3-ylpiperidin-1-yl)purine-2-carboxylic acid.
What is the SMILES notation for 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(2-pyridin-3-ylpiperidin-1-yl)purine-2-carboxylic acid?
The canonical SMILES for 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(2-pyridin-3-ylpiperidin-1-yl)purine-2-carboxylic acid is CC1CCC(Cn2c(N3CCCCC3c3cccnc3)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-pyridin-3-ylpiperidin-1-yl)purine-2-carboxylic acid?
The InChIKey is ASKWPPBHHPLPMZ-ZMRATOQGSA-N. The full InChI is InChI=1S/C30H41N7O2/c1-19-11-13-21(14-12-19)18-37-25-26(32-20(2)22-7-5-8-22)33-28(29(38)39)34-27(25)35-30(37)36-16-4-3-10-24(36)23-9-6-15-31-17-23/h6,9,15,17,19-22,24H,3-5,7-8,10-14,16,18H2,1-2H3,(H,38,39)(H,32,33,34)/t19?,20-,21?,24?/m1/s1.
What are the key properties of 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(2-pyridin-3-ylpiperidin-1-yl)purine-2-carboxylic acid?
6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(2-pyridin-3-ylpiperidin-1-yl)purine-2-carboxylic acid has a molecular weight of 531.71 g/mol, XLogP of 6.08, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(2-pyridin-3-ylpiperidin-1-yl)purine-2-carboxylic acid is sourced from PubChem (CID 90325252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).