N-[amino-[6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-(propylamino)purin-2-yl]methylidene]formamide;benzene;methanol

C31H40ClN7O2 — CID 144678204

About N-[amino-[6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-(propylamino)purin-2-yl]methylidene]formamide;benzene;methanol

N-[amino-[6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-(propylamino)purin-2-yl]methylidene]formamide;benzene;methanol (PubChem CID 144678204) has the molecular formula C31H40ClN7O2 and a molecular weight of 578.16 g/mol. Its IUPAC name is N-[amino-[6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-(propylamino)purin-2-yl]methylidene]formamide;benzene;methanol.

Molecular Properties

• Compound Name: N-[amino-[6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-(propylamino)purin-2-yl]methylidene]formamide;benzene;methanol
• PubChem CID: 144678204
• Molecular Formula: C31H40ClN7O2
• Molecular Weight: 578.16 g/mol
• Exact Mass: 577.29
• IUPAC Name: N-[amino-[6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-(propylamino)purin-2-yl]methylidene]formamide;benzene;methanol
• SMILES: CCCNc1nc2nc(/C(N)=N/C=O)nc(-c3cccc(Cl)c3)c2n1CC1CCC(C)CC1.CO.c1ccccc1
• InChI: InChI=1S/C24H30ClN7O.C6H6.CH4O/c1-3-11-27-24-31-22-20(32(24)13-16-9-7-15(2)8-10-16)19(17-5-4-6-18(25)12-17)29-23(30-22)21(26)28-14-33;1-2-4-6-5-3-1;1-2/h4-6,12,14-16H,3,7-11,13H2,1-2H3,(H2,26,28,33)(H,27,29,30,31);1-6H;2H,1H3
• InChIKey: ULZJXVBQSDXOBY-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 131.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.16
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[amino-[6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-(propylamino)purin-2-yl]methylidene]formamide;benzene;methanol?

The IUPAC name of N-[amino-[6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-(propylamino)purin-2-yl]methylidene]formamide;benzene;methanol (CID 144678204) is N-[amino-[6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-(propylamino)purin-2-yl]methylidene]formamide;benzene;methanol.

What is the SMILES notation for N-[amino-[6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-(propylamino)purin-2-yl]methylidene]formamide;benzene;methanol?

The canonical SMILES for N-[amino-[6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-(propylamino)purin-2-yl]methylidene]formamide;benzene;methanol is CCCNc1nc2nc(/C(N)=N/C=O)nc(-c3cccc(Cl)c3)c2n1CC1CCC(C)CC1.CO.c1ccccc1.

What is the InChIKey of N-[amino-[6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-(propylamino)purin-2-yl]methylidene]formamide;benzene;methanol?

The InChIKey is ULZJXVBQSDXOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN7O.C6H6.CH4O/c1-3-11-27-24-31-22-20(32(24)13-16-9-7-15(2)8-10-16)19(17-5-4-6-18(25)12-17)29-23(30-22)21(26)28-14-33;1-2-4-6-5-3-1;1-2/h4-6,12,14-16H,3,7-11,13H2,1-2H3,(H2,26,28,33)(H,27,29,30,31);1-6H;2H,1H3.

What are the key properties of N-[amino-[6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-(propylamino)purin-2-yl]methylidene]formamide;benzene;methanol?

N-[amino-[6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-(propylamino)purin-2-yl]methylidene]formamide;benzene;methanol has a molecular weight of 578.16 g/mol, XLogP of 5.95, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[amino-[6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-(propylamino)purin-2-yl]methylidene]formamide;benzene;methanol is sourced from PubChem (CID 144678204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).