(Z)-[amino-[6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]methylidene]carbamic acid

C31H34ClN7O3 — CID 144678495

About (Z)-[amino-[6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]methylidene]carbamic acid

(Z)-[amino-[6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]methylidene]carbamic acid (PubChem CID 144678495) has the molecular formula C31H34ClN7O3 and a molecular weight of 588.11 g/mol. Its IUPAC name is (Z)-[amino-[6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]methylidene]carbamic acid.

Molecular Properties

• Compound Name: (Z)-[amino-[6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]methylidene]carbamic acid
• PubChem CID: 144678495
• Molecular Formula: C31H34ClN7O3
• Molecular Weight: 588.11 g/mol
• Exact Mass: 587.24
• IUPAC Name: (Z)-[amino-[6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]methylidene]carbamic acid
• SMILES: CC1CCC(Cn2c(N3CCOC[C@H]3c3ccccc3)nc3nc(/C(N)=N/C(=O)O)nc(-c4cccc(Cl)c4)c32)CC1
• InChI: InChI=1S/C31H34ClN7O3/c1-19-10-12-20(13-11-19)17-39-26-25(22-8-5-9-23(32)16-22)34-29(27(33)35-31(40)41)36-28(26)37-30(39)38-14-15-42-18-24(38)21-6-3-2-4-7-21/h2-9,16,19-20,24H,10-15,17-18H2,1H3,(H2,33,35)(H,40,41)/t19?,20?,24-/m0/s1
• InChIKey: FEQOAMXQPDXASG-IMQCZEGASA-N
• XLogP: 5.93
• TPSA: 131.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.11
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-[amino-[6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]methylidene]carbamic acid?

The IUPAC name of (Z)-[amino-[6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]methylidene]carbamic acid (CID 144678495) is (Z)-[amino-[6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]methylidene]carbamic acid.

What is the SMILES notation for (Z)-[amino-[6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]methylidene]carbamic acid?

The canonical SMILES for (Z)-[amino-[6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]methylidene]carbamic acid is CC1CCC(Cn2c(N3CCOC[C@H]3c3ccccc3)nc3nc(/C(N)=N/C(=O)O)nc(-c4cccc(Cl)c4)c32)CC1.

What is the InChIKey of (Z)-[amino-[6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]methylidene]carbamic acid?

The InChIKey is FEQOAMXQPDXASG-IMQCZEGASA-N. The full InChI is InChI=1S/C31H34ClN7O3/c1-19-10-12-20(13-11-19)17-39-26-25(22-8-5-9-23(32)16-22)34-29(27(33)35-31(40)41)36-28(26)37-30(39)38-14-15-42-18-24(38)21-6-3-2-4-7-21/h2-9,16,19-20,24H,10-15,17-18H2,1H3,(H2,33,35)(H,40,41)/t19?,20?,24-/m0/s1.

What are the key properties of (Z)-[amino-[6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]methylidene]carbamic acid?

(Z)-[amino-[6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]methylidene]carbamic acid has a molecular weight of 588.11 g/mol, XLogP of 5.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-[amino-[6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]methylidene]carbamic acid is sourced from PubChem (CID 144678495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).