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

C26H40N6O2 — CID 118558700

IUPAC6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(2-methylpiperidin-1-yl)purine-2-carboxylic acid
SMILESCC1CCC(Cn2c(N3CCCCC3C)nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C26H40N6O2/c1-16-10-12-19(13-11-16)15-32-21-22(27-18(3)20-8-6-9-20)28-24(25(33)34)29-23(21)30-26(32)31-14-5-4-7-17(31)2/h16-20H,4-15H2,1-3H3,(H,33,34)(H,27,28,29)/t16?,17?,18-,19?/m1/s1
InChIKeyYQHNCNOHGNUECN-YKPIGIGISA-N
MW468.65 g/mol
LogP5.33
Rot. Bonds7

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

6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(2-methylpiperidin-1-yl)purine-2-carboxylic acid (PubChem CID 118558700) has the molecular formula C26H40N6O2 and a molecular weight of 468.65 g/mol. Its IUPAC name is 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(2-methylpiperidin-1-yl)purine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(2-methylpiperidin-1-yl)purine-2-carboxylic acid
PubChem CID118558700
Molecular FormulaC26H40N6O2
Molecular Weight468.65 g/mol
Exact Mass468.32
IUPAC Name6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(2-methylpiperidin-1-yl)purine-2-carboxylic acid
SMILESCC1CCC(Cn2c(N3CCCCC3C)nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C26H40N6O2/c1-16-10-12-19(13-11-16)15-32-21-22(27-18(3)20-8-6-9-20)28-24(25(33)34)29-23(21)30-26(32)31-14-5-4-7-17(31)2/h16-20H,4-15H2,1-3H3,(H,33,34)(H,27,28,29)/t16?,17?,18-,19?/m1/s1
InChIKeyYQHNCNOHGNUECN-YKPIGIGISA-N
XLogP5.33
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.65
LogP ≤ 55.33
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-(2-methylpiperidin-1-yl)purine-2-carboxylic acid?
The IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(2-methylpiperidin-1-yl)purine-2-carboxylic acid (CID 118558700) is 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(2-methylpiperidin-1-yl)purine-2-carboxylic acid.
What is the SMILES notation for 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(2-methylpiperidin-1-yl)purine-2-carboxylic acid?
The canonical SMILES for 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(2-methylpiperidin-1-yl)purine-2-carboxylic acid is CC1CCC(Cn2c(N3CCCCC3C)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-methylpiperidin-1-yl)purine-2-carboxylic acid?
The InChIKey is YQHNCNOHGNUECN-YKPIGIGISA-N. The full InChI is InChI=1S/C26H40N6O2/c1-16-10-12-19(13-11-16)15-32-21-22(27-18(3)20-8-6-9-20)28-24(25(33)34)29-23(21)30-26(32)31-14-5-4-7-17(31)2/h16-20H,4-15H2,1-3H3,(H,33,34)(H,27,28,29)/t16?,17?,18-,19?/m1/s1.
What are the key properties of 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(2-methylpiperidin-1-yl)purine-2-carboxylic acid?
6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(2-methylpiperidin-1-yl)purine-2-carboxylic acid has a molecular weight of 468.65 g/mol, XLogP of 5.33, 7 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-methylpiperidin-1-yl)purine-2-carboxylic acid is sourced from PubChem (CID 118558700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).