4-N-butyl-2-N-[4-(1-cyclopropyl-4-oxo-1,4λ5-azaphosphinin-4-yl)-2-methoxyphenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C25H28F3N6O2P — CID 162371194

About 4-N-butyl-2-N-[4-(1-cyclopropyl-4-oxo-1,4λ5-azaphosphinin-4-yl)-2-methoxyphenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

4-N-butyl-2-N-[4-(1-cyclopropyl-4-oxo-1,4λ5-azaphosphinin-4-yl)-2-methoxyphenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 162371194) has the molecular formula C25H28F3N6O2P and a molecular weight of 532.51 g/mol. Its IUPAC name is 4-N-butyl-2-N-[4-(1-cyclopropyl-4-oxo-1,4λ5-azaphosphinin-4-yl)-2-methoxyphenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-butyl-2-N-[4-(1-cyclopropyl-4-oxo-1,4λ5-azaphosphinin-4-yl)-2-methoxyphenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• PubChem CID: 162371194
• Molecular Formula: C25H28F3N6O2P
• Molecular Weight: 532.51 g/mol
• Exact Mass: 532.20
• IUPAC Name: 4-N-butyl-2-N-[4-(1-cyclopropyl-4-oxo-1,4λ5-azaphosphinin-4-yl)-2-methoxyphenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• SMILES: CCCCNc1nc(Nc2ccc(P3(=O)C=CN(C4CC4)C=C3)cc2OC)nc2[nH]cc(C(F)(F)F)c12
• InChI: InChI=1S/C25H28F3N6O2P/c1-3-4-9-29-22-21-18(25(26,27)28)15-30-23(21)33-24(32-22)31-19-8-7-17(14-20(19)36-2)37(35)12-10-34(11-13-37)16-5-6-16/h7-8,10-16H,3-6,9H2,1-2H3,(H3,29,30,31,32,33)
• InChIKey: RWYGKUQQGTWLFI-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 95.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.51
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-butyl-2-N-[4-(1-cyclopropyl-4-oxo-1,4λ5-azaphosphinin-4-yl)-2-methoxyphenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-butyl-2-N-[4-(1-cyclopropyl-4-oxo-1,4λ5-azaphosphinin-4-yl)-2-methoxyphenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 162371194) is 4-N-butyl-2-N-[4-(1-cyclopropyl-4-oxo-1,4λ5-azaphosphinin-4-yl)-2-methoxyphenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-butyl-2-N-[4-(1-cyclopropyl-4-oxo-1,4λ5-azaphosphinin-4-yl)-2-methoxyphenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-butyl-2-N-[4-(1-cyclopropyl-4-oxo-1,4λ5-azaphosphinin-4-yl)-2-methoxyphenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is CCCCNc1nc(Nc2ccc(P3(=O)C=CN(C4CC4)C=C3)cc2OC)nc2[nH]cc(C(F)(F)F)c12.

What is the InChIKey of 4-N-butyl-2-N-[4-(1-cyclopropyl-4-oxo-1,4λ5-azaphosphinin-4-yl)-2-methoxyphenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The InChIKey is RWYGKUQQGTWLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N6O2P/c1-3-4-9-29-22-21-18(25(26,27)28)15-30-23(21)33-24(32-22)31-19-8-7-17(14-20(19)36-2)37(35)12-10-34(11-13-37)16-5-6-16/h7-8,10-16H,3-6,9H2,1-2H3,(H3,29,30,31,32,33).

What are the key properties of 4-N-butyl-2-N-[4-(1-cyclopropyl-4-oxo-1,4λ5-azaphosphinin-4-yl)-2-methoxyphenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

4-N-butyl-2-N-[4-(1-cyclopropyl-4-oxo-1,4λ5-azaphosphinin-4-yl)-2-methoxyphenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 532.51 g/mol, XLogP of 6.35, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-butyl-2-N-[4-(1-cyclopropyl-4-oxo-1,4λ5-azaphosphinin-4-yl)-2-methoxyphenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 162371194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).