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

C24H26ClF2N7O2 — CID 89425121

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

5-[3-[1-[[6-amino-5-(2,2-difluoroethanimidoyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide (PubChem CID 89425121) has the molecular formula C24H26ClF2N7O2 and a molecular weight of 517.97 g/mol. Its IUPAC name is 5-[3-[1-[[6-amino-5-(2,2-difluoroethanimidoyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[3-[1-[[6-amino-5-(2,2-difluoroethanimidoyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide
• PubChem CID: 89425121
• Molecular Formula: C24H26ClF2N7O2
• Molecular Weight: 517.97 g/mol
• Exact Mass: 517.18
• IUPAC Name: 5-[3-[1-[[6-amino-5-(2,2-difluoroethanimidoyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide
• SMILES: [H]/N=C(/c1c(N)ncnc1NC(C)c1cc(Cl)c(C)c(-c2ccc(C(=O)N(C)C)nc2)c1OC)C(F)F
• InChI: InChI=1S/C24H26ClF2N7O2/c1-11-15(25)8-14(12(2)33-23-18(19(28)21(26)27)22(29)31-10-32-23)20(36-5)17(11)13-6-7-16(30-9-13)24(35)34(3)4/h6-10,12,21,28H,1-5H3,(H3,29,31,32,33)/b28-19-
• InChIKey: QMUKEAJHEZKJBD-USHMODERSA-N
• XLogP: 4.60
• TPSA: 130.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.97
LogP ≤ 5	4.60
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-(2,2-difluoroethanimidoyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide?

The IUPAC name of 5-[3-[1-[[6-amino-5-(2,2-difluoroethanimidoyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide (CID 89425121) is 5-[3-[1-[[6-amino-5-(2,2-difluoroethanimidoyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide.

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

The canonical SMILES for 5-[3-[1-[[6-amino-5-(2,2-difluoroethanimidoyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide is [H]/N=C(/c1c(N)ncnc1NC(C)c1cc(Cl)c(C)c(-c2ccc(C(=O)N(C)C)nc2)c1OC)C(F)F.

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

The InChIKey is QMUKEAJHEZKJBD-USHMODERSA-N. The full InChI is InChI=1S/C24H26ClF2N7O2/c1-11-15(25)8-14(12(2)33-23-18(19(28)21(26)27)22(29)31-10-32-23)20(36-5)17(11)13-6-7-16(30-9-13)24(35)34(3)4/h6-10,12,21,28H,1-5H3,(H3,29,31,32,33)/b28-19-.

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

5-[3-[1-[[6-amino-5-(2,2-difluoroethanimidoyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide has a molecular weight of 517.97 g/mol, XLogP of 4.60, 8 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-(2,2-difluoroethanimidoyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide is sourced from PubChem (CID 89425121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).