2-N-[5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(4-phosphorosoquinolin-3-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C34H37F3N9O2P — CID 174207248

About 2-N-[5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(4-phosphorosoquinolin-3-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

2-N-[5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(4-phosphorosoquinolin-3-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 174207248) has the molecular formula C34H37F3N9O2P and a molecular weight of 691.70 g/mol. Its IUPAC name is 2-N-[5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(4-phosphorosoquinolin-3-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(4-phosphorosoquinolin-3-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• PubChem CID: 174207248
• Molecular Formula: C34H37F3N9O2P
• Molecular Weight: 691.70 g/mol
• Exact Mass: 691.28
• IUPAC Name: 2-N-[5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(4-phosphorosoquinolin-3-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• SMILES: Cc1cc(Nc2nc(Nc3cnc4ccccc4c3P=O)c3cc[nH]c3n2)c(OCC(F)(F)F)cc1N1CCC(N2CCN(C)CC2)CC1
• InChI: InChI=1S/C34H37F3N9O2P/c1-21-17-26(29(48-20-34(35,36)37)18-28(21)46-11-8-22(9-12-46)45-15-13-44(2)14-16-45)41-33-42-31-24(7-10-38-31)32(43-33)40-27-19-39-25-6-4-3-5-23(25)30(27)49-47/h3-7,10,17-19,22H,8-9,11-16,20H2,1-2H3,(H3,38,40,41,42,43)
• InChIKey: CAYWVAOIJNIKFD-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 114.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.70
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	3
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-[5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(4-phosphorosoquinolin-3-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(4-phosphorosoquinolin-3-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 174207248) is 2-N-[5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(4-phosphorosoquinolin-3-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

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

The canonical SMILES for 2-N-[5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(4-phosphorosoquinolin-3-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is Cc1cc(Nc2nc(Nc3cnc4ccccc4c3P=O)c3cc[nH]c3n2)c(OCC(F)(F)F)cc1N1CCC(N2CCN(C)CC2)CC1.

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

The InChIKey is CAYWVAOIJNIKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F3N9O2P/c1-21-17-26(29(48-20-34(35,36)37)18-28(21)46-11-8-22(9-12-46)45-15-13-44(2)14-16-45)41-33-42-31-24(7-10-38-31)32(43-33)40-27-19-39-25-6-4-3-5-23(25)30(27)49-47/h3-7,10,17-19,22H,8-9,11-16,20H2,1-2H3,(H3,38,40,41,42,43).

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

2-N-[5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(4-phosphorosoquinolin-3-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 691.70 g/mol, XLogP of 6.38, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(4-phosphorosoquinolin-3-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 174207248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).