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

C34H45F3N7O3P — CID 175142342

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

2-N-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphanyl-2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 175142342) has the molecular formula C34H45F3N7O3P and a molecular weight of 687.75 g/mol. Its IUPAC name is 2-N-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphanyl-2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphanyl-2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
• PubChem CID: 175142342
• Molecular Formula: C34H45F3N7O3P
• Molecular Weight: 687.75 g/mol
• Exact Mass: 687.33
• IUPAC Name: 2-N-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphanyl-2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
• SMILES: COc1cc(N2CCC(N3CC[C@H](N(C)C)C3)CC2)c(C)cc1Nc1ncc(C(F)(F)F)c(Nc2ccc3c(c2P(C)C)OCCO3)n1
• InChI: InChI=1S/C34H45F3N7O3P/c1-21-17-26(29(45-4)18-27(21)43-12-9-22(10-13-43)44-14-11-23(20-44)42(2)3)40-33-38-19-24(34(35,36)37)32(41-33)39-25-7-8-28-30(31(25)48(5)6)47-16-15-46-28/h7-8,17-19,22-23H,9-16,20H2,1-6H3,(H2,38,39,40,41)/t23-/m0/s1
• InChIKey: YCQMYYBIULTXGS-QHCPKHFHSA-N
• XLogP: 6.04
• TPSA: 87.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.75
LogP ≤ 5	6.04
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 2-N-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphanyl-2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphanyl-2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 175142342) is 2-N-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphanyl-2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

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

The canonical SMILES for 2-N-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphanyl-2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is COc1cc(N2CCC(N3CC[C@H](N(C)C)C3)CC2)c(C)cc1Nc1ncc(C(F)(F)F)c(Nc2ccc3c(c2P(C)C)OCCO3)n1.

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

The InChIKey is YCQMYYBIULTXGS-QHCPKHFHSA-N. The full InChI is InChI=1S/C34H45F3N7O3P/c1-21-17-26(29(45-4)18-27(21)43-12-9-22(10-13-43)44-14-11-23(20-44)42(2)3)40-33-38-19-24(34(35,36)37)32(41-33)39-25-7-8-28-30(31(25)48(5)6)47-16-15-46-28/h7-8,17-19,22-23H,9-16,20H2,1-6H3,(H2,38,39,40,41)/t23-/m0/s1.

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

2-N-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphanyl-2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 687.75 g/mol, XLogP of 6.04, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphanyl-2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 175142342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).