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

C27H40N8O — CID 118558598

IUPAC8-[(2R)-4-acetyl-2-methylpiperazin-1-yl]-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile
SMILESCC(=O)N1CCN(c2nc3nc(C#N)nc(N[C@H](C)C4CCC4)c3n2CC2CCC(C)CC2)[C@H](C)C1
InChIInChI=1S/C27H40N8O/c1-17-8-10-21(11-9-17)16-35-24-25(29-19(3)22-6-5-7-22)30-23(14-28)31-26(24)32-27(35)34-13-12-33(20(4)36)15-18(34)2/h17-19,21-22H,5-13,15-16H2,1-4H3,(H,29,30,31)/t17?,18-,19-,21?/m1/s1
InChIKeyAXMAAYGIYWNMMW-XTBIFASLSA-N
MW492.67 g/mol
LogP4.18
Rot. Bonds6

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

8-[(2R)-4-acetyl-2-methylpiperazin-1-yl]-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile (PubChem CID 118558598) has the molecular formula C27H40N8O and a molecular weight of 492.67 g/mol. Its IUPAC name is 8-[(2R)-4-acetyl-2-methylpiperazin-1-yl]-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile.

Molecular Properties

Compound Name8-[(2R)-4-acetyl-2-methylpiperazin-1-yl]-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile
PubChem CID118558598
Molecular FormulaC27H40N8O
Molecular Weight492.67 g/mol
Exact Mass492.33
IUPAC Name8-[(2R)-4-acetyl-2-methylpiperazin-1-yl]-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile
SMILESCC(=O)N1CCN(c2nc3nc(C#N)nc(N[C@H](C)C4CCC4)c3n2CC2CCC(C)CC2)[C@H](C)C1
InChIInChI=1S/C27H40N8O/c1-17-8-10-21(11-9-17)16-35-24-25(29-19(3)22-6-5-7-22)30-23(14-28)31-26(24)32-27(35)34-13-12-33(20(4)36)15-18(34)2/h17-19,21-22H,5-13,15-16H2,1-4H3,(H,29,30,31)/t17?,18-,19-,21?/m1/s1
InChIKeyAXMAAYGIYWNMMW-XTBIFASLSA-N
XLogP4.18
TPSA102.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.67
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[(2R)-4-acetyl-2-methylpiperazin-1-yl]-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile?
The IUPAC name of 8-[(2R)-4-acetyl-2-methylpiperazin-1-yl]-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile (CID 118558598) is 8-[(2R)-4-acetyl-2-methylpiperazin-1-yl]-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile.
What is the SMILES notation for 8-[(2R)-4-acetyl-2-methylpiperazin-1-yl]-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile?
The canonical SMILES for 8-[(2R)-4-acetyl-2-methylpiperazin-1-yl]-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile is CC(=O)N1CCN(c2nc3nc(C#N)nc(N[C@H](C)C4CCC4)c3n2CC2CCC(C)CC2)[C@H](C)C1.
What is the InChIKey of 8-[(2R)-4-acetyl-2-methylpiperazin-1-yl]-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile?
The InChIKey is AXMAAYGIYWNMMW-XTBIFASLSA-N. The full InChI is InChI=1S/C27H40N8O/c1-17-8-10-21(11-9-17)16-35-24-25(29-19(3)22-6-5-7-22)30-23(14-28)31-26(24)32-27(35)34-13-12-33(20(4)36)15-18(34)2/h17-19,21-22H,5-13,15-16H2,1-4H3,(H,29,30,31)/t17?,18-,19-,21?/m1/s1.
What are the key properties of 8-[(2R)-4-acetyl-2-methylpiperazin-1-yl]-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile?
8-[(2R)-4-acetyl-2-methylpiperazin-1-yl]-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile has a molecular weight of 492.67 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2R)-4-acetyl-2-methylpiperazin-1-yl]-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile is sourced from PubChem (CID 118558598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).