2-N-[4-(4-methylpiperazin-1-yl)-5-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(5-phosphorosoquinoxalin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C31H29F3N11O2P — CID 174209448

About 2-N-[4-(4-methylpiperazin-1-yl)-5-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(5-phosphorosoquinoxalin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

2-N-[4-(4-methylpiperazin-1-yl)-5-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(5-phosphorosoquinoxalin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 174209448) has the molecular formula C31H29F3N11O2P and a molecular weight of 675.62 g/mol. Its IUPAC name is 2-N-[4-(4-methylpiperazin-1-yl)-5-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(5-phosphorosoquinoxalin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[4-(4-methylpiperazin-1-yl)-5-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(5-phosphorosoquinoxalin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• PubChem CID: 174209448
• Molecular Formula: C31H29F3N11O2P
• Molecular Weight: 675.62 g/mol
• Exact Mass: 675.22
• IUPAC Name: 2-N-[4-(4-methylpiperazin-1-yl)-5-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(5-phosphorosoquinoxalin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• SMILES: CN1CCN(c2cc(OCC(F)(F)F)c(Nc3nc(Nc4ccc5nccnc5c4P=O)c4cc[nH]c4n3)cc2-c2cnn(C)c2)CC1
• InChI: InChI=1S/C31H29F3N11O2P/c1-43-9-11-45(12-10-43)24-14-25(47-17-31(32,33)34)23(13-20(24)18-15-38-44(2)16-18)40-30-41-28-19(5-6-37-28)29(42-30)39-22-4-3-21-26(27(22)48-46)36-8-7-35-21/h3-8,13-16H,9-12,17H2,1-2H3,(H3,37,39,40,41,42)
• InChIKey: NQKKYRBXWMEZHR-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 142.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	675.62
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-N-[4-(4-methylpiperazin-1-yl)-5-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(5-phosphorosoquinoxalin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 174209448) is 2-N-[4-(4-methylpiperazin-1-yl)-5-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(5-phosphorosoquinoxalin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

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

The canonical SMILES for 2-N-[4-(4-methylpiperazin-1-yl)-5-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(5-phosphorosoquinoxalin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is CN1CCN(c2cc(OCC(F)(F)F)c(Nc3nc(Nc4ccc5nccnc5c4P=O)c4cc[nH]c4n3)cc2-c2cnn(C)c2)CC1.

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

The InChIKey is NQKKYRBXWMEZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N11O2P/c1-43-9-11-45(12-10-43)24-14-25(47-17-31(32,33)34)23(13-20(24)18-15-38-44(2)16-18)40-30-41-28-19(5-6-37-28)29(42-30)39-22-4-3-21-26(27(22)48-46)36-8-7-35-21/h3-8,13-16H,9-12,17H2,1-2H3,(H3,37,39,40,41,42).

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

2-N-[4-(4-methylpiperazin-1-yl)-5-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(5-phosphorosoquinoxalin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 675.62 g/mol, XLogP of 5.40, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[4-(4-methylpiperazin-1-yl)-5-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(5-phosphorosoquinoxalin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 174209448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).