4-N-(8-dimethylphosphanyl-4-methyl-2,3-dihydro-1,4-benzoxazin-7-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

C34H40F3N10O2P — CID 164563973

About 4-N-(8-dimethylphosphanyl-4-methyl-2,3-dihydro-1,4-benzoxazin-7-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-(8-dimethylphosphanyl-4-methyl-2,3-dihydro-1,4-benzoxazin-7-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 164563973) has the molecular formula C34H40F3N10O2P and a molecular weight of 708.73 g/mol. Its IUPAC name is 4-N-(8-dimethylphosphanyl-4-methyl-2,3-dihydro-1,4-benzoxazin-7-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-(8-dimethylphosphanyl-4-methyl-2,3-dihydro-1,4-benzoxazin-7-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: 164563973
• Molecular Formula: C34H40F3N10O2P
• Molecular Weight: 708.73 g/mol
• Exact Mass: 708.30
• IUPAC Name: 4-N-(8-dimethylphosphanyl-4-methyl-2,3-dihydro-1,4-benzoxazin-7-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(Nc4ccc5c(c4P(C)C)OCCN5C)c4cc[nH]c4n3)cc2-c2cnn(C)c2)CC1
• InChI: InChI=1S/C34H40F3N10O2P/c1-44-10-12-47(13-11-44)27-17-28(49-20-34(35,36)37)25(16-23(27)21-18-39-46(3)19-21)41-33-42-31-22(8-9-38-31)32(43-33)40-24-6-7-26-29(30(24)50(4)5)48-15-14-45(26)2/h6-9,16-19H,10-15,20H2,1-5H3,(H3,38,40,41,42,43)
• InChIKey: DQUHBQZHHLWBDY-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 111.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	708.73
LogP ≤ 5	5.73
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 4-N-(8-dimethylphosphanyl-4-methyl-2,3-dihydro-1,4-benzoxazin-7-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-(8-dimethylphosphanyl-4-methyl-2,3-dihydro-1,4-benzoxazin-7-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 164563973) is 4-N-(8-dimethylphosphanyl-4-methyl-2,3-dihydro-1,4-benzoxazin-7-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-(8-dimethylphosphanyl-4-methyl-2,3-dihydro-1,4-benzoxazin-7-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-(8-dimethylphosphanyl-4-methyl-2,3-dihydro-1,4-benzoxazin-7-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(Nc4ccc5c(c4P(C)C)OCCN5C)c4cc[nH]c4n3)cc2-c2cnn(C)c2)CC1.

What is the InChIKey of 4-N-(8-dimethylphosphanyl-4-methyl-2,3-dihydro-1,4-benzoxazin-7-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 DQUHBQZHHLWBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F3N10O2P/c1-44-10-12-47(13-11-44)27-17-28(49-20-34(35,36)37)25(16-23(27)21-18-39-46(3)19-21)41-33-42-31-22(8-9-38-31)32(43-33)40-24-6-7-26-29(30(24)50(4)5)48-15-14-45(26)2/h6-9,16-19H,10-15,20H2,1-5H3,(H3,38,40,41,42,43).

What are the key properties of 4-N-(8-dimethylphosphanyl-4-methyl-2,3-dihydro-1,4-benzoxazin-7-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-(8-dimethylphosphanyl-4-methyl-2,3-dihydro-1,4-benzoxazin-7-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 708.73 g/mol, XLogP of 5.73, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(8-dimethylphosphanyl-4-methyl-2,3-dihydro-1,4-benzoxazin-7-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 164563973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).