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

C37H40F3N10OP — CID 164563941

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

4-N-(2-cyclopropyl-5-dimethylphosphanylquinolin-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)-5-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 164563941) has the molecular formula C37H40F3N10OP and a molecular weight of 728.76 g/mol. Its IUPAC name is 4-N-(2-cyclopropyl-5-dimethylphosphanylquinolin-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)-5-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(2-cyclopropyl-5-dimethylphosphanylquinolin-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)-5-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• PubChem CID: 164563941
• Molecular Formula: C37H40F3N10OP
• Molecular Weight: 728.76 g/mol
• Exact Mass: 728.31
• IUPAC Name: 4-N-(2-cyclopropyl-5-dimethylphosphanylquinolin-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)-5-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• SMILES: CN1CCN(c2cc(OCC(F)(F)F)c(Nc3nc(Nc4ccc5nc(C6CC6)ccc5c4P(C)C)c4cc[nH]c4n3)cc2-c2cnn(C)c2)CC1
• InChI: InChI=1S/C37H40F3N10OP/c1-48-13-15-50(16-14-48)31-18-32(51-21-37(38,39)40)30(17-26(31)23-19-42-49(2)20-23)45-36-46-34-25(11-12-41-34)35(47-36)44-29-10-9-28-24(33(29)52(3)4)7-8-27(43-28)22-5-6-22/h7-12,17-20,22H,5-6,13-16,21H2,1-4H3,(H3,41,44,45,46,47)
• InChIKey: VWMSPBHLTQLULX-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 112.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.76
LogP ≤ 5	7.33
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 4-N-(2-cyclopropyl-5-dimethylphosphanylquinolin-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)-5-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-(2-cyclopropyl-5-dimethylphosphanylquinolin-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)-5-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 164563941) is 4-N-(2-cyclopropyl-5-dimethylphosphanylquinolin-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)-5-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

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

The canonical SMILES for 4-N-(2-cyclopropyl-5-dimethylphosphanylquinolin-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)-5-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is CN1CCN(c2cc(OCC(F)(F)F)c(Nc3nc(Nc4ccc5nc(C6CC6)ccc5c4P(C)C)c4cc[nH]c4n3)cc2-c2cnn(C)c2)CC1.

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

The InChIKey is VWMSPBHLTQLULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40F3N10OP/c1-48-13-15-50(16-14-48)31-18-32(51-21-37(38,39)40)30(17-26(31)23-19-42-49(2)20-23)45-36-46-34-25(11-12-41-34)35(47-36)44-29-10-9-28-24(33(29)52(3)4)7-8-27(43-28)22-5-6-22/h7-12,17-20,22H,5-6,13-16,21H2,1-4H3,(H3,41,44,45,46,47).

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

4-N-(2-cyclopropyl-5-dimethylphosphanylquinolin-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)-5-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 728.76 g/mol, XLogP of 7.33, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(2-cyclopropyl-5-dimethylphosphanylquinolin-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)-5-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 164563941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).