(Z)-[amino-[8-benzoyl-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethenylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid

C29H35N7O3 — CID 134468707

About (Z)-[amino-[8-benzoyl-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethenylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid

(Z)-[amino-[8-benzoyl-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethenylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid (PubChem CID 134468707) has the molecular formula C29H35N7O3 and a molecular weight of 529.65 g/mol. Its IUPAC name is (Z)-[amino-[8-benzoyl-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethenylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid.

Molecular Properties

• Compound Name: (Z)-[amino-[8-benzoyl-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethenylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid
• PubChem CID: 134468707
• Molecular Formula: C29H35N7O3
• Molecular Weight: 529.65 g/mol
• Exact Mass: 529.28
• IUPAC Name: (Z)-[amino-[8-benzoyl-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethenylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid
• SMILES: C=CC1CCC(Cn2c(C(=O)c3ccccc3)nc3nc(/C(N)=N/C(=O)O)nc(N[C@H](C)C4CCC4)c32)CC1
• InChI: InChI=1S/C29H35N7O3/c1-3-18-12-14-19(15-13-18)16-36-22-25(31-17(2)20-10-7-11-20)33-27(24(30)32-29(38)39)34-26(22)35-28(36)23(37)21-8-5-4-6-9-21/h3-6,8-9,17-20H,1,7,10-16H2,2H3,(H2,30,32)(H,38,39)(H,31,33,34)/t17-,18?,19?/m1/s1
• InChIKey: PMJWGFOPEGFPIQ-LMDPOFIKSA-N
• XLogP: 5.03
• TPSA: 148.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.65
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-[amino-[8-benzoyl-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethenylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid?

The IUPAC name of (Z)-[amino-[8-benzoyl-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethenylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid (CID 134468707) is (Z)-[amino-[8-benzoyl-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethenylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid.

What is the SMILES notation for (Z)-[amino-[8-benzoyl-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethenylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid?

The canonical SMILES for (Z)-[amino-[8-benzoyl-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethenylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid is C=CC1CCC(Cn2c(C(=O)c3ccccc3)nc3nc(/C(N)=N/C(=O)O)nc(N[C@H](C)C4CCC4)c32)CC1.

What is the InChIKey of (Z)-[amino-[8-benzoyl-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethenylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid?

The InChIKey is PMJWGFOPEGFPIQ-LMDPOFIKSA-N. The full InChI is InChI=1S/C29H35N7O3/c1-3-18-12-14-19(15-13-18)16-36-22-25(31-17(2)20-10-7-11-20)33-27(24(30)32-29(38)39)34-26(22)35-28(36)23(37)21-8-5-4-6-9-21/h3-6,8-9,17-20H,1,7,10-16H2,2H3,(H2,30,32)(H,38,39)(H,31,33,34)/t17-,18?,19?/m1/s1.

What are the key properties of (Z)-[amino-[8-benzoyl-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethenylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid?

(Z)-[amino-[8-benzoyl-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethenylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid has a molecular weight of 529.65 g/mol, XLogP of 5.03, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-[amino-[8-benzoyl-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethenylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid is sourced from PubChem (CID 134468707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).