6-[1-(4-hydroxybutyl)pyrazol-4-yl]-N-methyl-3-[[2-[4-(phosphonatomethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]pyridine-2-carboxamide

C26H26F3N8O5P-2 — CID 86697706

About 6-[1-(4-hydroxybutyl)pyrazol-4-yl]-N-methyl-3-[[2-[4-(phosphonatomethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]pyridine-2-carboxamide

6-[1-(4-hydroxybutyl)pyrazol-4-yl]-N-methyl-3-[[2-[4-(phosphonatomethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]pyridine-2-carboxamide (PubChem CID 86697706) has the molecular formula C26H26F3N8O5P-2 and a molecular weight of 618.51 g/mol. Its IUPAC name is 6-[1-(4-hydroxybutyl)pyrazol-4-yl]-N-methyl-3-[[2-[4-(phosphonatomethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[1-(4-hydroxybutyl)pyrazol-4-yl]-N-methyl-3-[[2-[4-(phosphonatomethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]pyridine-2-carboxamide
• PubChem CID: 86697706
• Molecular Formula: C26H26F3N8O5P-2
• Molecular Weight: 618.51 g/mol
• Exact Mass: 618.17
• IUPAC Name: 6-[1-(4-hydroxybutyl)pyrazol-4-yl]-N-methyl-3-[[2-[4-(phosphonatomethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]pyridine-2-carboxamide
• SMILES: CNC(=O)c1nc(-c2cnn(CCCCO)c2)ccc1Nc1nc(Nc2ccc(CP(=O)([O-])[O-])cc2)ncc1C(F)(F)F
• InChI: InChI=1S/C26H28F3N8O5P/c1-30-24(39)22-21(9-8-20(34-22)17-12-32-37(14-17)10-2-3-11-38)35-23-19(26(27,28)29)13-31-25(36-23)33-18-6-4-16(5-7-18)15-43(40,41)42/h4-9,12-14,38H,2-3,10-11,15H2,1H3,(H,30,39)(H2,40,41,42)(H2,31,33,35,36)/p-2
• InChIKey: FSBBHLHPBAOTGY-UHFFFAOYSA-L
• XLogP: 2.79
• TPSA: 193.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.51
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[1-(4-hydroxybutyl)pyrazol-4-yl]-N-methyl-3-[[2-[4-(phosphonatomethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]pyridine-2-carboxamide?

The IUPAC name of 6-[1-(4-hydroxybutyl)pyrazol-4-yl]-N-methyl-3-[[2-[4-(phosphonatomethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]pyridine-2-carboxamide (CID 86697706) is 6-[1-(4-hydroxybutyl)pyrazol-4-yl]-N-methyl-3-[[2-[4-(phosphonatomethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]pyridine-2-carboxamide.

What is the SMILES notation for 6-[1-(4-hydroxybutyl)pyrazol-4-yl]-N-methyl-3-[[2-[4-(phosphonatomethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]pyridine-2-carboxamide?

The canonical SMILES for 6-[1-(4-hydroxybutyl)pyrazol-4-yl]-N-methyl-3-[[2-[4-(phosphonatomethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]pyridine-2-carboxamide is CNC(=O)c1nc(-c2cnn(CCCCO)c2)ccc1Nc1nc(Nc2ccc(CP(=O)([O-])[O-])cc2)ncc1C(F)(F)F.

What is the InChIKey of 6-[1-(4-hydroxybutyl)pyrazol-4-yl]-N-methyl-3-[[2-[4-(phosphonatomethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]pyridine-2-carboxamide?

The InChIKey is FSBBHLHPBAOTGY-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H28F3N8O5P/c1-30-24(39)22-21(9-8-20(34-22)17-12-32-37(14-17)10-2-3-11-38)35-23-19(26(27,28)29)13-31-25(36-23)33-18-6-4-16(5-7-18)15-43(40,41)42/h4-9,12-14,38H,2-3,10-11,15H2,1H3,(H,30,39)(H2,40,41,42)(H2,31,33,35,36)/p-2.

What are the key properties of 6-[1-(4-hydroxybutyl)pyrazol-4-yl]-N-methyl-3-[[2-[4-(phosphonatomethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]pyridine-2-carboxamide?

6-[1-(4-hydroxybutyl)pyrazol-4-yl]-N-methyl-3-[[2-[4-(phosphonatomethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]pyridine-2-carboxamide has a molecular weight of 618.51 g/mol, XLogP of 2.79, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-(4-hydroxybutyl)pyrazol-4-yl]-N-methyl-3-[[2-[4-(phosphonatomethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 86697706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).