2-N-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C38H46F3N12O2P — CID 174020601

About 2-N-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

2-N-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 174020601) has the molecular formula C38H46F3N12O2P and a molecular weight of 790.84 g/mol. Its IUPAC name is 2-N-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• PubChem CID: 174020601
• Molecular Formula: C38H46F3N12O2P
• Molecular Weight: 790.84 g/mol
• Exact Mass: 790.36
• IUPAC Name: 2-N-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• SMILES: C/N=C/C(=CN)c1cc(Nc2nc(Nc3ccc4nccnc4c3P(C)(C)=O)c3cc[nH]c3n2)c(OCC(F)(F)F)cc1N1CCC(N2CCN(C)CC2)CC1
• InChI: InChI=1S/C38H46F3N12O2P/c1-43-22-24(21-42)27-19-30(32(55-23-38(39,40)41)20-31(27)53-13-8-25(9-14-53)52-17-15-51(2)16-18-52)48-37-49-35-26(7-10-46-35)36(50-37)47-29-6-5-28-33(45-12-11-44-28)34(29)56(3,4)54/h5-7,10-12,19-22,25H,8-9,13-18,23,42H2,1-4H3,(H3,46,47,48,49,50)/b24-21?,43-22+
• InChIKey: VDGIPZOMONHVHN-PPHOUOEISA-N
• XLogP: 5.79
• TPSA: 165.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	790.84
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 174020601) is 2-N-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is C/N=C/C(=CN)c1cc(Nc2nc(Nc3ccc4nccnc4c3P(C)(C)=O)c3cc[nH]c3n2)c(OCC(F)(F)F)cc1N1CCC(N2CCN(C)CC2)CC1.

What is the InChIKey of 2-N-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The InChIKey is VDGIPZOMONHVHN-PPHOUOEISA-N. The full InChI is InChI=1S/C38H46F3N12O2P/c1-43-22-24(21-42)27-19-30(32(55-23-38(39,40)41)20-31(27)53-13-8-25(9-14-53)52-17-15-51(2)16-18-52)48-37-49-35-26(7-10-46-35)36(50-37)47-29-6-5-28-33(45-12-11-44-28)34(29)56(3,4)54/h5-7,10-12,19-22,25H,8-9,13-18,23,42H2,1-4H3,(H3,46,47,48,49,50)/b24-21?,43-22+.

What are the key properties of 2-N-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

2-N-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 790.84 g/mol, XLogP of 5.79, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 174020601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).