6-bromo-3-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methoxypyridine-2-carboxamide

C24H27BrF3N6O6P — CID 86697773

About 6-bromo-3-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methoxypyridine-2-carboxamide

6-bromo-3-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methoxypyridine-2-carboxamide (PubChem CID 86697773) has the molecular formula C24H27BrF3N6O6P and a molecular weight of 663.39 g/mol. Its IUPAC name is 6-bromo-3-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methoxypyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-bromo-3-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methoxypyridine-2-carboxamide
• PubChem CID: 86697773
• Molecular Formula: C24H27BrF3N6O6P
• Molecular Weight: 663.39 g/mol
• Exact Mass: 662.09
• IUPAC Name: 6-bromo-3-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methoxypyridine-2-carboxamide
• SMILES: CCOP(=O)(Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(Br)nc3C(=O)NOC)n2)c(OC)c1)OCC
• InChI: InChI=1S/C24H27BrF3N6O6P/c1-5-39-41(36,40-6-2)13-14-7-8-16(18(11-14)37-3)31-23-29-12-15(24(26,27)28)21(33-23)30-17-9-10-19(25)32-20(17)22(35)34-38-4/h7-12H,5-6,13H2,1-4H3,(H,34,35)(H2,29,30,31,33)
• InChIKey: KDVBXKHMEHLPBX-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 145.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	663.39
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methoxypyridine-2-carboxamide?

The IUPAC name of 6-bromo-3-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methoxypyridine-2-carboxamide (CID 86697773) is 6-bromo-3-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methoxypyridine-2-carboxamide.

What is the SMILES notation for 6-bromo-3-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methoxypyridine-2-carboxamide?

The canonical SMILES for 6-bromo-3-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methoxypyridine-2-carboxamide is CCOP(=O)(Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(Br)nc3C(=O)NOC)n2)c(OC)c1)OCC.

What is the InChIKey of 6-bromo-3-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methoxypyridine-2-carboxamide?

The InChIKey is KDVBXKHMEHLPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrF3N6O6P/c1-5-39-41(36,40-6-2)13-14-7-8-16(18(11-14)37-3)31-23-29-12-15(24(26,27)28)21(33-23)30-17-9-10-19(25)32-20(17)22(35)34-38-4/h7-12H,5-6,13H2,1-4H3,(H,34,35)(H2,29,30,31,33).

What are the key properties of 6-bromo-3-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methoxypyridine-2-carboxamide?

6-bromo-3-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methoxypyridine-2-carboxamide has a molecular weight of 663.39 g/mol, XLogP of 6.21, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methoxypyridine-2-carboxamide is sourced from PubChem (CID 86697773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).