6-[[(1R)-1-cyclobutylethyl]amino]-8-cyclohexyl-7-[(4-methylcyclohexyl)methyl]purine-2-carboxamide

C26H40N6O — CID 118558833

IUPAC6-[[(1R)-1-cyclobutylethyl]amino]-8-cyclohexyl-7-[(4-methylcyclohexyl)methyl]purine-2-carboxamide
SMILESCC1CCC(Cn2c(C3CCCCC3)nc3nc(C(N)=O)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C26H40N6O/c1-16-11-13-18(14-12-16)15-32-21-23(28-17(2)19-9-6-10-19)29-25(22(27)33)30-24(21)31-26(32)20-7-4-3-5-8-20/h16-20H,3-15H2,1-2H3,(H2,27,33)(H,28,29,30)/t16?,17-,18?/m1/s1
InChIKeyPSOJJTXLTJZJSL-LXPRWKDFSA-N
MW452.65 g/mol
LogP5.40
Rot. Bonds7

About 6-[[(1R)-1-cyclobutylethyl]amino]-8-cyclohexyl-7-[(4-methylcyclohexyl)methyl]purine-2-carboxamide

6-[[(1R)-1-cyclobutylethyl]amino]-8-cyclohexyl-7-[(4-methylcyclohexyl)methyl]purine-2-carboxamide (PubChem CID 118558833) has the molecular formula C26H40N6O and a molecular weight of 452.65 g/mol. Its IUPAC name is 6-[[(1R)-1-cyclobutylethyl]amino]-8-cyclohexyl-7-[(4-methylcyclohexyl)methyl]purine-2-carboxamide.

Molecular Properties

Compound Name6-[[(1R)-1-cyclobutylethyl]amino]-8-cyclohexyl-7-[(4-methylcyclohexyl)methyl]purine-2-carboxamide
PubChem CID118558833
Molecular FormulaC26H40N6O
Molecular Weight452.65 g/mol
Exact Mass452.33
IUPAC Name6-[[(1R)-1-cyclobutylethyl]amino]-8-cyclohexyl-7-[(4-methylcyclohexyl)methyl]purine-2-carboxamide
SMILESCC1CCC(Cn2c(C3CCCCC3)nc3nc(C(N)=O)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C26H40N6O/c1-16-11-13-18(14-12-16)15-32-21-23(28-17(2)19-9-6-10-19)29-25(22(27)33)30-24(21)31-26(32)20-7-4-3-5-8-20/h16-20H,3-15H2,1-2H3,(H2,27,33)(H,28,29,30)/t16?,17-,18?/m1/s1
InChIKeyPSOJJTXLTJZJSL-LXPRWKDFSA-N
XLogP5.40
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.65
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-8-cyclohexyl-7-[(4-methylcyclohexyl)methyl]purine-2-carboxamide?
The IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-8-cyclohexyl-7-[(4-methylcyclohexyl)methyl]purine-2-carboxamide (CID 118558833) is 6-[[(1R)-1-cyclobutylethyl]amino]-8-cyclohexyl-7-[(4-methylcyclohexyl)methyl]purine-2-carboxamide.
What is the SMILES notation for 6-[[(1R)-1-cyclobutylethyl]amino]-8-cyclohexyl-7-[(4-methylcyclohexyl)methyl]purine-2-carboxamide?
The canonical SMILES for 6-[[(1R)-1-cyclobutylethyl]amino]-8-cyclohexyl-7-[(4-methylcyclohexyl)methyl]purine-2-carboxamide is CC1CCC(Cn2c(C3CCCCC3)nc3nc(C(N)=O)nc(N[C@H](C)C4CCC4)c32)CC1.
What is the InChIKey of 6-[[(1R)-1-cyclobutylethyl]amino]-8-cyclohexyl-7-[(4-methylcyclohexyl)methyl]purine-2-carboxamide?
The InChIKey is PSOJJTXLTJZJSL-LXPRWKDFSA-N. The full InChI is InChI=1S/C26H40N6O/c1-16-11-13-18(14-12-16)15-32-21-23(28-17(2)19-9-6-10-19)29-25(22(27)33)30-24(21)31-26(32)20-7-4-3-5-8-20/h16-20H,3-15H2,1-2H3,(H2,27,33)(H,28,29,30)/t16?,17-,18?/m1/s1.
What are the key properties of 6-[[(1R)-1-cyclobutylethyl]amino]-8-cyclohexyl-7-[(4-methylcyclohexyl)methyl]purine-2-carboxamide?
6-[[(1R)-1-cyclobutylethyl]amino]-8-cyclohexyl-7-[(4-methylcyclohexyl)methyl]purine-2-carboxamide has a molecular weight of 452.65 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R)-1-cyclobutylethyl]amino]-8-cyclohexyl-7-[(4-methylcyclohexyl)methyl]purine-2-carboxamide is sourced from PubChem (CID 118558833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).