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

C30H31ClFN7O2 — CID 130254165

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

5-[3-[1-[[6-amino-5-(4-fluorobenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide (PubChem CID 130254165) has the molecular formula C30H31ClFN7O2 and a molecular weight of 576.08 g/mol. Its IUPAC name is 5-[3-[1-[[6-amino-5-(4-fluorobenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[3-[1-[[6-amino-5-(4-fluorobenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide
• PubChem CID: 130254165
• Molecular Formula: C30H31ClFN7O2
• Molecular Weight: 576.08 g/mol
• Exact Mass: 575.22
• IUPAC Name: 5-[3-[1-[[6-amino-5-(4-fluorobenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide
• SMILES: [H]/N=C(\c1ccc(F)cc1)c1c(N)ncnc1NC(C)c1cc(Cl)c(C)c(-c2ccc(C(=O)N(C)C)nc2)c1OCC
• InChI: InChI=1S/C30H31ClFN7O2/c1-6-41-27-21(13-22(31)16(2)24(27)19-9-12-23(35-14-19)30(40)39(4)5)17(3)38-29-25(28(34)36-15-37-29)26(33)18-7-10-20(32)11-8-18/h7-15,17,33H,6H2,1-5H3,(H3,34,36,37,38)/b33-26+
• InChIKey: CRPSYWZFKNOMEN-MHTZHOPKSA-N
• XLogP: 5.91
• TPSA: 130.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.08
LogP ≤ 5	5.91
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-(4-fluorobenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide?

The IUPAC name of 5-[3-[1-[[6-amino-5-(4-fluorobenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide (CID 130254165) is 5-[3-[1-[[6-amino-5-(4-fluorobenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide.

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

The canonical SMILES for 5-[3-[1-[[6-amino-5-(4-fluorobenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide is [H]/N=C(\c1ccc(F)cc1)c1c(N)ncnc1NC(C)c1cc(Cl)c(C)c(-c2ccc(C(=O)N(C)C)nc2)c1OCC.

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

The InChIKey is CRPSYWZFKNOMEN-MHTZHOPKSA-N. The full InChI is InChI=1S/C30H31ClFN7O2/c1-6-41-27-21(13-22(31)16(2)24(27)19-9-12-23(35-14-19)30(40)39(4)5)17(3)38-29-25(28(34)36-15-37-29)26(33)18-7-10-20(32)11-8-18/h7-15,17,33H,6H2,1-5H3,(H3,34,36,37,38)/b33-26+.

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

5-[3-[1-[[6-amino-5-(4-fluorobenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide has a molecular weight of 576.08 g/mol, XLogP of 5.91, 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-(4-fluorobenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide is sourced from PubChem (CID 130254165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).