5-[3-[1-[3-(1,1-difluoroethyl)-4-[2-(dimethylamino)ethoxy]anilino]ethenylamino]prop-1-ynyl]-4-N-[3-(methylamino)propyl]-2-N-(3-methylphenyl)pyrimidine-2,4-diamine

C32H42F2N8O — CID 143597473

About 5-[3-[1-[3-(1,1-difluoroethyl)-4-[2-(dimethylamino)ethoxy]anilino]ethenylamino]prop-1-ynyl]-4-N-[3-(methylamino)propyl]-2-N-(3-methylphenyl)pyrimidine-2,4-diamine

5-[3-[1-[3-(1,1-difluoroethyl)-4-[2-(dimethylamino)ethoxy]anilino]ethenylamino]prop-1-ynyl]-4-N-[3-(methylamino)propyl]-2-N-(3-methylphenyl)pyrimidine-2,4-diamine (PubChem CID 143597473) has the molecular formula C32H42F2N8O and a molecular weight of 592.74 g/mol. Its IUPAC name is 5-[3-[1-[3-(1,1-difluoroethyl)-4-[2-(dimethylamino)ethoxy]anilino]ethenylamino]prop-1-ynyl]-4-N-[3-(methylamino)propyl]-2-N-(3-methylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-[3-[1-[3-(1,1-difluoroethyl)-4-[2-(dimethylamino)ethoxy]anilino]ethenylamino]prop-1-ynyl]-4-N-[3-(methylamino)propyl]-2-N-(3-methylphenyl)pyrimidine-2,4-diamine
• PubChem CID: 143597473
• Molecular Formula: C32H42F2N8O
• Molecular Weight: 592.74 g/mol
• Exact Mass: 592.34
• IUPAC Name: 5-[3-[1-[3-(1,1-difluoroethyl)-4-[2-(dimethylamino)ethoxy]anilino]ethenylamino]prop-1-ynyl]-4-N-[3-(methylamino)propyl]-2-N-(3-methylphenyl)pyrimidine-2,4-diamine
• SMILES: C=C(NCC#Cc1cnc(Nc2cccc(C)c2)nc1NCCCNC)Nc1ccc(OCCN(C)C)c(C(C)(F)F)c1
• InChI: InChI=1S/C32H42F2N8O/c1-23-10-7-12-26(20-23)40-31-38-22-25(30(41-31)37-17-9-15-35-4)11-8-16-36-24(2)39-27-13-14-29(43-19-18-42(5)6)28(21-27)32(3,33)34/h7,10,12-14,20-22,35-36,39H,2,9,15-19H2,1,3-6H3,(H2,37,38,40,41)
• InChIKey: GENHMPNGKYFSJK-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 98.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.74
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-[3-(1,1-difluoroethyl)-4-[2-(dimethylamino)ethoxy]anilino]ethenylamino]prop-1-ynyl]-4-N-[3-(methylamino)propyl]-2-N-(3-methylphenyl)pyrimidine-2,4-diamine?

The IUPAC name of 5-[3-[1-[3-(1,1-difluoroethyl)-4-[2-(dimethylamino)ethoxy]anilino]ethenylamino]prop-1-ynyl]-4-N-[3-(methylamino)propyl]-2-N-(3-methylphenyl)pyrimidine-2,4-diamine (CID 143597473) is 5-[3-[1-[3-(1,1-difluoroethyl)-4-[2-(dimethylamino)ethoxy]anilino]ethenylamino]prop-1-ynyl]-4-N-[3-(methylamino)propyl]-2-N-(3-methylphenyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 5-[3-[1-[3-(1,1-difluoroethyl)-4-[2-(dimethylamino)ethoxy]anilino]ethenylamino]prop-1-ynyl]-4-N-[3-(methylamino)propyl]-2-N-(3-methylphenyl)pyrimidine-2,4-diamine?

The canonical SMILES for 5-[3-[1-[3-(1,1-difluoroethyl)-4-[2-(dimethylamino)ethoxy]anilino]ethenylamino]prop-1-ynyl]-4-N-[3-(methylamino)propyl]-2-N-(3-methylphenyl)pyrimidine-2,4-diamine is C=C(NCC#Cc1cnc(Nc2cccc(C)c2)nc1NCCCNC)Nc1ccc(OCCN(C)C)c(C(C)(F)F)c1.

What is the InChIKey of 5-[3-[1-[3-(1,1-difluoroethyl)-4-[2-(dimethylamino)ethoxy]anilino]ethenylamino]prop-1-ynyl]-4-N-[3-(methylamino)propyl]-2-N-(3-methylphenyl)pyrimidine-2,4-diamine?

The InChIKey is GENHMPNGKYFSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42F2N8O/c1-23-10-7-12-26(20-23)40-31-38-22-25(30(41-31)37-17-9-15-35-4)11-8-16-36-24(2)39-27-13-14-29(43-19-18-42(5)6)28(21-27)32(3,33)34/h7,10,12-14,20-22,35-36,39H,2,9,15-19H2,1,3-6H3,(H2,37,38,40,41).

What are the key properties of 5-[3-[1-[3-(1,1-difluoroethyl)-4-[2-(dimethylamino)ethoxy]anilino]ethenylamino]prop-1-ynyl]-4-N-[3-(methylamino)propyl]-2-N-(3-methylphenyl)pyrimidine-2,4-diamine?

5-[3-[1-[3-(1,1-difluoroethyl)-4-[2-(dimethylamino)ethoxy]anilino]ethenylamino]prop-1-ynyl]-4-N-[3-(methylamino)propyl]-2-N-(3-methylphenyl)pyrimidine-2,4-diamine has a molecular weight of 592.74 g/mol, XLogP of 5.13, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[1-[3-(1,1-difluoroethyl)-4-[2-(dimethylamino)ethoxy]anilino]ethenylamino]prop-1-ynyl]-4-N-[3-(methylamino)propyl]-2-N-(3-methylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 143597473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).