(Z)-[amino-[6-(5-chloro-6-methyl-3-pyridinyl)-8-[1-(2,6-difluorophenyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid

C30H32ClF2N7O3 — CID 144678325

About (Z)-[amino-[6-(5-chloro-6-methyl-3-pyridinyl)-8-[1-(2,6-difluorophenyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid

(Z)-[amino-[6-(5-chloro-6-methyl-3-pyridinyl)-8-[1-(2,6-difluorophenyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid (PubChem CID 144678325) has the molecular formula C30H32ClF2N7O3 and a molecular weight of 612.08 g/mol. Its IUPAC name is (Z)-[amino-[6-(5-chloro-6-methyl-3-pyridinyl)-8-[1-(2,6-difluorophenyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid.

Molecular Properties

• Compound Name: (Z)-[amino-[6-(5-chloro-6-methyl-3-pyridinyl)-8-[1-(2,6-difluorophenyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid
• PubChem CID: 144678325
• Molecular Formula: C30H32ClF2N7O3
• Molecular Weight: 612.08 g/mol
• Exact Mass: 611.22
• IUPAC Name: (Z)-[amino-[6-(5-chloro-6-methyl-3-pyridinyl)-8-[1-(2,6-difluorophenyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid
• SMILES: COC(C)(c1c(F)cccc1F)c1nc2nc(/C(N)=N/C(=O)O)nc(-c3cnc(C)c(Cl)c3)c2n1CC1CCC(C)CC1
• InChI: InChI=1S/C30H32ClF2N7O3/c1-15-8-10-17(11-9-15)14-40-24-23(18-12-19(31)16(2)35-13-18)36-27(25(34)37-29(41)42)38-26(24)39-28(40)30(3,43-4)22-20(32)6-5-7-21(22)33/h5-7,12-13,15,17H,8-11,14H2,1-4H3,(H2,34,37)(H,41,42)
• InChIKey: LMNGGGTTXSDYSH-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 141.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.08
LogP ≤ 5	6.25
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-(5-chloro-6-methyl-3-pyridinyl)-8-[1-(2,6-difluorophenyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid?

The IUPAC name of (Z)-[amino-[6-(5-chloro-6-methyl-3-pyridinyl)-8-[1-(2,6-difluorophenyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid (CID 144678325) is (Z)-[amino-[6-(5-chloro-6-methyl-3-pyridinyl)-8-[1-(2,6-difluorophenyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid.

What is the SMILES notation for (Z)-[amino-[6-(5-chloro-6-methyl-3-pyridinyl)-8-[1-(2,6-difluorophenyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid?

The canonical SMILES for (Z)-[amino-[6-(5-chloro-6-methyl-3-pyridinyl)-8-[1-(2,6-difluorophenyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid is COC(C)(c1c(F)cccc1F)c1nc2nc(/C(N)=N/C(=O)O)nc(-c3cnc(C)c(Cl)c3)c2n1CC1CCC(C)CC1.

What is the InChIKey of (Z)-[amino-[6-(5-chloro-6-methyl-3-pyridinyl)-8-[1-(2,6-difluorophenyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid?

The InChIKey is LMNGGGTTXSDYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClF2N7O3/c1-15-8-10-17(11-9-15)14-40-24-23(18-12-19(31)16(2)35-13-18)36-27(25(34)37-29(41)42)38-26(24)39-28(40)30(3,43-4)22-20(32)6-5-7-21(22)33/h5-7,12-13,15,17H,8-11,14H2,1-4H3,(H2,34,37)(H,41,42).

What are the key properties of (Z)-[amino-[6-(5-chloro-6-methyl-3-pyridinyl)-8-[1-(2,6-difluorophenyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid?

(Z)-[amino-[6-(5-chloro-6-methyl-3-pyridinyl)-8-[1-(2,6-difluorophenyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid has a molecular weight of 612.08 g/mol, XLogP of 6.25, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-[amino-[6-(5-chloro-6-methyl-3-pyridinyl)-8-[1-(2,6-difluorophenyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid is sourced from PubChem (CID 144678325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).