3-[[2-[4-[[ethoxy(ethyl)phosphoryl]oxymethyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-6-[1-(3-hydroxypropyl)-3-methylpyrazol-4-yl]-N-methylpyridine-2-carboxamide

C31H38F3N8O6P — CID 123152944

About 3-[[2-[4-[[ethoxy(ethyl)phosphoryl]oxymethyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-6-[1-(3-hydroxypropyl)-3-methylpyrazol-4-yl]-N-methylpyridine-2-carboxamide

3-[[2-[4-[[ethoxy(ethyl)phosphoryl]oxymethyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-6-[1-(3-hydroxypropyl)-3-methylpyrazol-4-yl]-N-methylpyridine-2-carboxamide (PubChem CID 123152944) has the molecular formula C31H38F3N8O6P and a molecular weight of 706.66 g/mol. Its IUPAC name is 3-[[2-[4-[[ethoxy(ethyl)phosphoryl]oxymethyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-6-[1-(3-hydroxypropyl)-3-methylpyrazol-4-yl]-N-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[2-[4-[[ethoxy(ethyl)phosphoryl]oxymethyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-6-[1-(3-hydroxypropyl)-3-methylpyrazol-4-yl]-N-methylpyridine-2-carboxamide
• PubChem CID: 123152944
• Molecular Formula: C31H38F3N8O6P
• Molecular Weight: 706.66 g/mol
• Exact Mass: 706.26
• IUPAC Name: 3-[[2-[4-[[ethoxy(ethyl)phosphoryl]oxymethyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-6-[1-(3-hydroxypropyl)-3-methylpyrazol-4-yl]-N-methylpyridine-2-carboxamide
• SMILES: CCOP(=O)(CC)OCc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(-c4cn(CCCO)nc4C)nc3C(=O)NC)n2)c(OC)c1
• InChI: InChI=1S/C31H38F3N8O6P/c1-6-47-49(45,7-2)48-18-20-9-10-24(26(15-20)46-5)39-30-36-16-22(31(32,33)34)28(40-30)38-25-12-11-23(37-27(25)29(44)35-4)21-17-42(13-8-14-43)41-19(21)3/h9-12,15-17,43H,6-8,13-14,18H2,1-5H3,(H,35,44)(H2,36,38,39,40)
• InChIKey: IRUVZTMILPTEDT-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	706.66
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-[[ethoxy(ethyl)phosphoryl]oxymethyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-6-[1-(3-hydroxypropyl)-3-methylpyrazol-4-yl]-N-methylpyridine-2-carboxamide?

The IUPAC name of 3-[[2-[4-[[ethoxy(ethyl)phosphoryl]oxymethyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-6-[1-(3-hydroxypropyl)-3-methylpyrazol-4-yl]-N-methylpyridine-2-carboxamide (CID 123152944) is 3-[[2-[4-[[ethoxy(ethyl)phosphoryl]oxymethyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-6-[1-(3-hydroxypropyl)-3-methylpyrazol-4-yl]-N-methylpyridine-2-carboxamide.

What is the SMILES notation for 3-[[2-[4-[[ethoxy(ethyl)phosphoryl]oxymethyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-6-[1-(3-hydroxypropyl)-3-methylpyrazol-4-yl]-N-methylpyridine-2-carboxamide?

The canonical SMILES for 3-[[2-[4-[[ethoxy(ethyl)phosphoryl]oxymethyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-6-[1-(3-hydroxypropyl)-3-methylpyrazol-4-yl]-N-methylpyridine-2-carboxamide is CCOP(=O)(CC)OCc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(-c4cn(CCCO)nc4C)nc3C(=O)NC)n2)c(OC)c1.

What is the InChIKey of 3-[[2-[4-[[ethoxy(ethyl)phosphoryl]oxymethyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-6-[1-(3-hydroxypropyl)-3-methylpyrazol-4-yl]-N-methylpyridine-2-carboxamide?

The InChIKey is IRUVZTMILPTEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F3N8O6P/c1-6-47-49(45,7-2)48-18-20-9-10-24(26(15-20)46-5)39-30-36-16-22(31(32,33)34)28(40-30)38-25-12-11-23(37-27(25)29(44)35-4)21-17-42(13-8-14-43)41-19(21)3/h9-12,15-17,43H,6-8,13-14,18H2,1-5H3,(H,35,44)(H2,36,38,39,40).

What are the key properties of 3-[[2-[4-[[ethoxy(ethyl)phosphoryl]oxymethyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-6-[1-(3-hydroxypropyl)-3-methylpyrazol-4-yl]-N-methylpyridine-2-carboxamide?

3-[[2-[4-[[ethoxy(ethyl)phosphoryl]oxymethyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-6-[1-(3-hydroxypropyl)-3-methylpyrazol-4-yl]-N-methylpyridine-2-carboxamide has a molecular weight of 706.66 g/mol, XLogP of 6.07, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[4-[[ethoxy(ethyl)phosphoryl]oxymethyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-6-[1-(3-hydroxypropyl)-3-methylpyrazol-4-yl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 123152944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).