5-[3-[1-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]ethyl]-5-chloro-2-(2,2-difluoroethoxy)-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide

C25H28ClF2N7O2 — CID 89425138

About 5-[3-[1-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]ethyl]-5-chloro-2-(2,2-difluoroethoxy)-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide

5-[3-[1-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]ethyl]-5-chloro-2-(2,2-difluoroethoxy)-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide (PubChem CID 89425138) has the molecular formula C25H28ClF2N7O2 and a molecular weight of 532.00 g/mol. Its IUPAC name is 5-[3-[1-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]ethyl]-5-chloro-2-(2,2-difluoroethoxy)-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[3-[1-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]ethyl]-5-chloro-2-(2,2-difluoroethoxy)-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide
• PubChem CID: 89425138
• Molecular Formula: C25H28ClF2N7O2
• Molecular Weight: 532.00 g/mol
• Exact Mass: 531.20
• IUPAC Name: 5-[3-[1-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]ethyl]-5-chloro-2-(2,2-difluoroethoxy)-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide
• SMILES: [H]/N=C(\C)c1c(N)ncnc1NC(C)c1cc(Cl)c(C)c(-c2ccc(C(=O)N(C)C)nc2)c1OCC(F)F
• InChI: InChI=1S/C25H28ClF2N7O2/c1-12-17(26)8-16(14(3)34-24-21(13(2)29)23(30)32-11-33-24)22(37-10-19(27)28)20(12)15-6-7-18(31-9-15)25(36)35(4)5/h6-9,11,14,19,29H,10H2,1-5H3,(H3,30,32,33,34)/b29-13+
• InChIKey: CMWVTUXPMJCWRM-VFLNYLIXSA-N
• XLogP: 4.99
• TPSA: 130.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.00
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]ethyl]-5-chloro-2-(2,2-difluoroethoxy)-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide?

The IUPAC name of 5-[3-[1-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]ethyl]-5-chloro-2-(2,2-difluoroethoxy)-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide (CID 89425138) is 5-[3-[1-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]ethyl]-5-chloro-2-(2,2-difluoroethoxy)-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide.

What is the SMILES notation for 5-[3-[1-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]ethyl]-5-chloro-2-(2,2-difluoroethoxy)-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide?

The canonical SMILES for 5-[3-[1-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]ethyl]-5-chloro-2-(2,2-difluoroethoxy)-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide is [H]/N=C(\C)c1c(N)ncnc1NC(C)c1cc(Cl)c(C)c(-c2ccc(C(=O)N(C)C)nc2)c1OCC(F)F.

What is the InChIKey of 5-[3-[1-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]ethyl]-5-chloro-2-(2,2-difluoroethoxy)-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide?

The InChIKey is CMWVTUXPMJCWRM-VFLNYLIXSA-N. The full InChI is InChI=1S/C25H28ClF2N7O2/c1-12-17(26)8-16(14(3)34-24-21(13(2)29)23(30)32-11-33-24)22(37-10-19(27)28)20(12)15-6-7-18(31-9-15)25(36)35(4)5/h6-9,11,14,19,29H,10H2,1-5H3,(H3,30,32,33,34)/b29-13+.

What are the key properties of 5-[3-[1-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]ethyl]-5-chloro-2-(2,2-difluoroethoxy)-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide?

5-[3-[1-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]ethyl]-5-chloro-2-(2,2-difluoroethoxy)-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide has a molecular weight of 532.00 g/mol, XLogP of 4.99, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[1-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]ethyl]-5-chloro-2-(2,2-difluoroethoxy)-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide is sourced from PubChem (CID 89425138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).