(Z)-[amino-[6-[(1-cyclobutylcyclopropyl)amino]-7-[(4-methylcyclohexyl)methyl]-8-[1-(1,3-thiazol-4-yl)ethyl]purin-2-yl]methylidene]carbamic acid

C27H36N8O2S — CID 144677868

About (Z)-[amino-[6-[(1-cyclobutylcyclopropyl)amino]-7-[(4-methylcyclohexyl)methyl]-8-[1-(1,3-thiazol-4-yl)ethyl]purin-2-yl]methylidene]carbamic acid

(Z)-[amino-[6-[(1-cyclobutylcyclopropyl)amino]-7-[(4-methylcyclohexyl)methyl]-8-[1-(1,3-thiazol-4-yl)ethyl]purin-2-yl]methylidene]carbamic acid (PubChem CID 144677868) has the molecular formula C27H36N8O2S and a molecular weight of 536.71 g/mol. Its IUPAC name is (Z)-[amino-[6-[(1-cyclobutylcyclopropyl)amino]-7-[(4-methylcyclohexyl)methyl]-8-[1-(1,3-thiazol-4-yl)ethyl]purin-2-yl]methylidene]carbamic acid.

Molecular Properties

• Compound Name: (Z)-[amino-[6-[(1-cyclobutylcyclopropyl)amino]-7-[(4-methylcyclohexyl)methyl]-8-[1-(1,3-thiazol-4-yl)ethyl]purin-2-yl]methylidene]carbamic acid
• PubChem CID: 144677868
• Molecular Formula: C27H36N8O2S
• Molecular Weight: 536.71 g/mol
• Exact Mass: 536.27
• IUPAC Name: (Z)-[amino-[6-[(1-cyclobutylcyclopropyl)amino]-7-[(4-methylcyclohexyl)methyl]-8-[1-(1,3-thiazol-4-yl)ethyl]purin-2-yl]methylidene]carbamic acid
• SMILES: CC1CCC(Cn2c(C(C)c3cscn3)nc3nc(/C(N)=N/C(=O)O)nc(NC4(C5CCC5)CC4)c32)CC1
• InChI: InChI=1S/C27H36N8O2S/c1-15-6-8-17(9-7-15)12-35-20-22(33-25(35)16(2)19-13-38-14-29-19)31-24(21(28)30-26(36)37)32-23(20)34-27(10-11-27)18-4-3-5-18/h13-18H,3-12H2,1-2H3,(H2,28,30)(H,36,37)(H,31,32,34)
• InChIKey: LLZAHEFJKMMQLO-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 144.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.71
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[(1-cyclobutylcyclopropyl)amino]-7-[(4-methylcyclohexyl)methyl]-8-[1-(1,3-thiazol-4-yl)ethyl]purin-2-yl]methylidene]carbamic acid?

The IUPAC name of (Z)-[amino-[6-[(1-cyclobutylcyclopropyl)amino]-7-[(4-methylcyclohexyl)methyl]-8-[1-(1,3-thiazol-4-yl)ethyl]purin-2-yl]methylidene]carbamic acid (CID 144677868) is (Z)-[amino-[6-[(1-cyclobutylcyclopropyl)amino]-7-[(4-methylcyclohexyl)methyl]-8-[1-(1,3-thiazol-4-yl)ethyl]purin-2-yl]methylidene]carbamic acid.

What is the SMILES notation for (Z)-[amino-[6-[(1-cyclobutylcyclopropyl)amino]-7-[(4-methylcyclohexyl)methyl]-8-[1-(1,3-thiazol-4-yl)ethyl]purin-2-yl]methylidene]carbamic acid?

The canonical SMILES for (Z)-[amino-[6-[(1-cyclobutylcyclopropyl)amino]-7-[(4-methylcyclohexyl)methyl]-8-[1-(1,3-thiazol-4-yl)ethyl]purin-2-yl]methylidene]carbamic acid is CC1CCC(Cn2c(C(C)c3cscn3)nc3nc(/C(N)=N/C(=O)O)nc(NC4(C5CCC5)CC4)c32)CC1.

What is the InChIKey of (Z)-[amino-[6-[(1-cyclobutylcyclopropyl)amino]-7-[(4-methylcyclohexyl)methyl]-8-[1-(1,3-thiazol-4-yl)ethyl]purin-2-yl]methylidene]carbamic acid?

The InChIKey is LLZAHEFJKMMQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N8O2S/c1-15-6-8-17(9-7-15)12-35-20-22(33-25(35)16(2)19-13-38-14-29-19)31-24(21(28)30-26(36)37)32-23(20)34-27(10-11-27)18-4-3-5-18/h13-18H,3-12H2,1-2H3,(H2,28,30)(H,36,37)(H,31,32,34).

What are the key properties of (Z)-[amino-[6-[(1-cyclobutylcyclopropyl)amino]-7-[(4-methylcyclohexyl)methyl]-8-[1-(1,3-thiazol-4-yl)ethyl]purin-2-yl]methylidene]carbamic acid?

(Z)-[amino-[6-[(1-cyclobutylcyclopropyl)amino]-7-[(4-methylcyclohexyl)methyl]-8-[1-(1,3-thiazol-4-yl)ethyl]purin-2-yl]methylidene]carbamic acid has a molecular weight of 536.71 g/mol, XLogP of 5.39, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-[amino-[6-[(1-cyclobutylcyclopropyl)amino]-7-[(4-methylcyclohexyl)methyl]-8-[1-(1,3-thiazol-4-yl)ethyl]purin-2-yl]methylidene]carbamic acid is sourced from PubChem (CID 144677868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).