4-N-(5-dimethylphosphanyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[4-[4-[(3S)-3-ethoxypyrrolidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

C34H44F3N6O4P — CID 175145146

About 4-N-(5-dimethylphosphanyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[4-[4-[(3S)-3-ethoxypyrrolidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-(5-dimethylphosphanyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[4-[4-[(3S)-3-ethoxypyrrolidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 175145146) has the molecular formula C34H44F3N6O4P and a molecular weight of 688.73 g/mol. Its IUPAC name is 4-N-(5-dimethylphosphanyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[4-[4-[(3S)-3-ethoxypyrrolidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(5-dimethylphosphanyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[4-[4-[(3S)-3-ethoxypyrrolidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
• PubChem CID: 175145146
• Molecular Formula: C34H44F3N6O4P
• Molecular Weight: 688.73 g/mol
• Exact Mass: 688.31
• IUPAC Name: 4-N-(5-dimethylphosphanyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[4-[4-[(3S)-3-ethoxypyrrolidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
• SMILES: CCO[C@H]1CCN(C2CCN(c3cc(OC)c(Nc4ncc(C(F)(F)F)c(Nc5ccc6c(c5P(C)C)OCCO6)n4)cc3C)CC2)C1
• InChI: InChI=1S/C34H44F3N6O4P/c1-6-45-23-11-14-43(20-23)22-9-12-42(13-10-22)27-18-29(44-3)26(17-21(27)2)40-33-38-19-24(34(35,36)37)32(41-33)39-25-7-8-28-30(31(25)48(4)5)47-16-15-46-28/h7-8,17-19,22-23H,6,9-16,20H2,1-5H3,(H2,38,39,40,41)/t23-/m0/s1
• InChIKey: GFWKIFXXWIQUQU-QHCPKHFHSA-N
• XLogP: 6.52
• TPSA: 93.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.73
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-dimethylphosphanyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[4-[4-[(3S)-3-ethoxypyrrolidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The IUPAC name of 4-N-(5-dimethylphosphanyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[4-[4-[(3S)-3-ethoxypyrrolidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 175145146) is 4-N-(5-dimethylphosphanyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[4-[4-[(3S)-3-ethoxypyrrolidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-(5-dimethylphosphanyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[4-[4-[(3S)-3-ethoxypyrrolidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-(5-dimethylphosphanyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[4-[4-[(3S)-3-ethoxypyrrolidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is CCO[C@H]1CCN(C2CCN(c3cc(OC)c(Nc4ncc(C(F)(F)F)c(Nc5ccc6c(c5P(C)C)OCCO6)n4)cc3C)CC2)C1.

What is the InChIKey of 4-N-(5-dimethylphosphanyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[4-[4-[(3S)-3-ethoxypyrrolidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The InChIKey is GFWKIFXXWIQUQU-QHCPKHFHSA-N. The full InChI is InChI=1S/C34H44F3N6O4P/c1-6-45-23-11-14-43(20-23)22-9-12-42(13-10-22)27-18-29(44-3)26(17-21(27)2)40-33-38-19-24(34(35,36)37)32(41-33)39-25-7-8-28-30(31(25)48(4)5)47-16-15-46-28/h7-8,17-19,22-23H,6,9-16,20H2,1-5H3,(H2,38,39,40,41)/t23-/m0/s1.

What are the key properties of 4-N-(5-dimethylphosphanyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[4-[4-[(3S)-3-ethoxypyrrolidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?

4-N-(5-dimethylphosphanyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[4-[4-[(3S)-3-ethoxypyrrolidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 688.73 g/mol, XLogP of 6.52, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(5-dimethylphosphanyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[4-[4-[(3S)-3-ethoxypyrrolidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 175145146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).