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

C32H30F3N10O2P — CID 174211971

About 2-N-[4-(4-methylpiperazin-1-yl)-5-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(4-phosphorosoquinolin-3-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-(4-phosphorosoquinolin-3-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 174211971) has the molecular formula C32H30F3N10O2P and a molecular weight of 674.63 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-(4-phosphorosoquinolin-3-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-(4-phosphorosoquinolin-3-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• PubChem CID: 174211971
• Molecular Formula: C32H30F3N10O2P
• Molecular Weight: 674.63 g/mol
• Exact Mass: 674.22
• IUPAC Name: 2-N-[4-(4-methylpiperazin-1-yl)-5-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(4-phosphorosoquinolin-3-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• SMILES: CN1CCN(c2cc(OCC(F)(F)F)c(Nc3nc(Nc4cnc5ccccc5c4P=O)c4cc[nH]c4n3)cc2-c2cnn(C)c2)CC1
• InChI: InChI=1S/C32H30F3N10O2P/c1-43-9-11-45(12-10-43)26-14-27(47-18-32(33,34)35)24(13-22(26)19-15-38-44(2)17-19)40-31-41-29-21(7-8-36-29)30(42-31)39-25-16-37-23-6-4-3-5-20(23)28(25)48-46/h3-8,13-17H,9-12,18H2,1-2H3,(H3,36,39,40,41,42)
• InChIKey: WZRLSYSAZVHMCK-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 129.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	674.63
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-(4-phosphorosoquinolin-3-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-(4-phosphorosoquinolin-3-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 174211971) is 2-N-[4-(4-methylpiperazin-1-yl)-5-(1-methylpyrazol-4-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-[4-(4-methylpiperazin-1-yl)-5-(1-methylpyrazol-4-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-[4-(4-methylpiperazin-1-yl)-5-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(4-phosphorosoquinolin-3-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is CN1CCN(c2cc(OCC(F)(F)F)c(Nc3nc(Nc4cnc5ccccc5c4P=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-(4-phosphorosoquinolin-3-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The InChIKey is WZRLSYSAZVHMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N10O2P/c1-43-9-11-45(12-10-43)26-14-27(47-18-32(33,34)35)24(13-22(26)19-15-38-44(2)17-19)40-31-41-29-21(7-8-36-29)30(42-31)39-25-16-37-23-6-4-3-5-20(23)28(25)48-46/h3-8,13-17H,9-12,18H2,1-2H3,(H3,36,39,40,41,42).

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-(4-phosphorosoquinolin-3-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-(4-phosphorosoquinolin-3-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 674.63 g/mol, XLogP of 6.00, 9 rotatable bonds, 3 hydrogen bond donors, and 11 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-(4-phosphorosoquinolin-3-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 174211971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).