2-[[2-[4-[[butyl(iodo)phosphoryl]methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[1-(3-hydroxypropyl)pyrazol-4-yl]-N-methylbenzamide

C31H36F3IN7O4P — CID 130370708

About 2-[[2-[4-[[butyl(iodo)phosphoryl]methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[1-(3-hydroxypropyl)pyrazol-4-yl]-N-methylbenzamide

2-[[2-[4-[[butyl(iodo)phosphoryl]methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[1-(3-hydroxypropyl)pyrazol-4-yl]-N-methylbenzamide (PubChem CID 130370708) has the molecular formula C31H36F3IN7O4P and a molecular weight of 785.55 g/mol. Its IUPAC name is 2-[[2-[4-[[butyl(iodo)phosphoryl]methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[1-(3-hydroxypropyl)pyrazol-4-yl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 2-[[2-[4-[[butyl(iodo)phosphoryl]methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[1-(3-hydroxypropyl)pyrazol-4-yl]-N-methylbenzamide
• PubChem CID: 130370708
• Molecular Formula: C31H36F3IN7O4P
• Molecular Weight: 785.55 g/mol
• Exact Mass: 785.16
• IUPAC Name: 2-[[2-[4-[[butyl(iodo)phosphoryl]methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[1-(3-hydroxypropyl)pyrazol-4-yl]-N-methylbenzamide
• SMILES: CCCCP(=O)(I)Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(-c4cnn(CCCO)c4)cc3C(=O)NC)n2)c(OC)c1
• InChI: InChI=1S/C31H36F3IN7O4P/c1-4-5-13-47(35,45)19-20-7-9-26(27(14-20)46-3)40-30-37-17-24(31(32,33)34)28(41-30)39-25-10-8-21(15-23(25)29(44)36-2)22-16-38-42(18-22)11-6-12-43/h7-10,14-18,43H,4-6,11-13,19H2,1-3H3,(H,36,44)(H2,37,39,40,41)
• InChIKey: PNNWUYJGLANQNV-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 143.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.55
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[[butyl(iodo)phosphoryl]methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[1-(3-hydroxypropyl)pyrazol-4-yl]-N-methylbenzamide?

The IUPAC name of 2-[[2-[4-[[butyl(iodo)phosphoryl]methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[1-(3-hydroxypropyl)pyrazol-4-yl]-N-methylbenzamide (CID 130370708) is 2-[[2-[4-[[butyl(iodo)phosphoryl]methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[1-(3-hydroxypropyl)pyrazol-4-yl]-N-methylbenzamide.

What is the SMILES notation for 2-[[2-[4-[[butyl(iodo)phosphoryl]methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[1-(3-hydroxypropyl)pyrazol-4-yl]-N-methylbenzamide?

The canonical SMILES for 2-[[2-[4-[[butyl(iodo)phosphoryl]methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[1-(3-hydroxypropyl)pyrazol-4-yl]-N-methylbenzamide is CCCCP(=O)(I)Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(-c4cnn(CCCO)c4)cc3C(=O)NC)n2)c(OC)c1.

What is the InChIKey of 2-[[2-[4-[[butyl(iodo)phosphoryl]methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[1-(3-hydroxypropyl)pyrazol-4-yl]-N-methylbenzamide?

The InChIKey is PNNWUYJGLANQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3IN7O4P/c1-4-5-13-47(35,45)19-20-7-9-26(27(14-20)46-3)40-30-37-17-24(31(32,33)34)28(41-30)39-25-10-8-21(15-23(25)29(44)36-2)22-16-38-42(18-22)11-6-12-43/h7-10,14-18,43H,4-6,11-13,19H2,1-3H3,(H,36,44)(H2,37,39,40,41).

What are the key properties of 2-[[2-[4-[[butyl(iodo)phosphoryl]methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[1-(3-hydroxypropyl)pyrazol-4-yl]-N-methylbenzamide?

2-[[2-[4-[[butyl(iodo)phosphoryl]methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[1-(3-hydroxypropyl)pyrazol-4-yl]-N-methylbenzamide has a molecular weight of 785.55 g/mol, XLogP of 7.61, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[4-[[butyl(iodo)phosphoryl]methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[1-(3-hydroxypropyl)pyrazol-4-yl]-N-methylbenzamide is sourced from PubChem (CID 130370708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).