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

C22H30N6O — CID 118558784

IUPAC8-acetyl-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile
SMILESCC(=O)c1nc2nc(C#N)nc(N[C@H](C)C3CCC3)c2n1CC1CCC(C)CC1
InChIInChI=1S/C22H30N6O/c1-13-7-9-16(10-8-13)12-28-19-20(24-14(2)17-5-4-6-17)25-18(11-23)26-21(19)27-22(28)15(3)29/h13-14,16-17H,4-10,12H2,1-3H3,(H,24,25,26)/t13?,14-,16?/m1/s1
InChIKeyHWROZBPRQKEHJC-NPCAHTBFSA-N
MW394.52 g/mol
LogP4.33
Rot. Bonds6

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

8-acetyl-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile (PubChem CID 118558784) has the molecular formula C22H30N6O and a molecular weight of 394.52 g/mol. Its IUPAC name is 8-acetyl-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile.

Molecular Properties

Compound Name8-acetyl-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile
PubChem CID118558784
Molecular FormulaC22H30N6O
Molecular Weight394.52 g/mol
Exact Mass394.25
IUPAC Name8-acetyl-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile
SMILESCC(=O)c1nc2nc(C#N)nc(N[C@H](C)C3CCC3)c2n1CC1CCC(C)CC1
InChIInChI=1S/C22H30N6O/c1-13-7-9-16(10-8-13)12-28-19-20(24-14(2)17-5-4-6-17)25-18(11-23)26-21(19)27-22(28)15(3)29/h13-14,16-17H,4-10,12H2,1-3H3,(H,24,25,26)/t13?,14-,16?/m1/s1
InChIKeyHWROZBPRQKEHJC-NPCAHTBFSA-N
XLogP4.33
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-acetyl-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile?
The IUPAC name of 8-acetyl-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile (CID 118558784) is 8-acetyl-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile.
What is the SMILES notation for 8-acetyl-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile?
The canonical SMILES for 8-acetyl-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile is CC(=O)c1nc2nc(C#N)nc(N[C@H](C)C3CCC3)c2n1CC1CCC(C)CC1.
What is the InChIKey of 8-acetyl-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile?
The InChIKey is HWROZBPRQKEHJC-NPCAHTBFSA-N. The full InChI is InChI=1S/C22H30N6O/c1-13-7-9-16(10-8-13)12-28-19-20(24-14(2)17-5-4-6-17)25-18(11-23)26-21(19)27-22(28)15(3)29/h13-14,16-17H,4-10,12H2,1-3H3,(H,24,25,26)/t13?,14-,16?/m1/s1.
What are the key properties of 8-acetyl-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile?
8-acetyl-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile has a molecular weight of 394.52 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-acetyl-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile is sourced from PubChem (CID 118558784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).