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

C23H28F3N6O2P — CID 162392007

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

2-N-[4-(1-cyclopropyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methoxyphenyl]-4-N-ethyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 162392007) has the molecular formula C23H28F3N6O2P and a molecular weight of 508.49 g/mol. Its IUPAC name is 2-N-[4-(1-cyclopropyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methoxyphenyl]-4-N-ethyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[4-(1-cyclopropyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methoxyphenyl]-4-N-ethyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• PubChem CID: 162392007
• Molecular Formula: C23H28F3N6O2P
• Molecular Weight: 508.49 g/mol
• Exact Mass: 508.20
• IUPAC Name: 2-N-[4-(1-cyclopropyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methoxyphenyl]-4-N-ethyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• SMILES: CCNc1nc(Nc2ccc(P3(=O)CCN(C4CC4)CC3)cc2OC)nc2[nH]cc(C(F)(F)F)c12
• InChI: InChI=1S/C23H28F3N6O2P/c1-3-27-20-19-16(23(24,25)26)13-28-21(19)31-22(30-20)29-17-7-6-15(12-18(17)34-2)35(33)10-8-32(9-11-35)14-4-5-14/h6-7,12-14H,3-5,8-11H2,1-2H3,(H3,27,28,29,30,31)
• InChIKey: DNWWSBKZBGEIIO-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 95.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.49
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-N-[4-(1-cyclopropyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methoxyphenyl]-4-N-ethyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 162392007) is 2-N-[4-(1-cyclopropyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methoxyphenyl]-4-N-ethyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

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

The canonical SMILES for 2-N-[4-(1-cyclopropyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methoxyphenyl]-4-N-ethyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is CCNc1nc(Nc2ccc(P3(=O)CCN(C4CC4)CC3)cc2OC)nc2[nH]cc(C(F)(F)F)c12.

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

The InChIKey is DNWWSBKZBGEIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N6O2P/c1-3-27-20-19-16(23(24,25)26)13-28-21(19)31-22(30-20)29-17-7-6-15(12-18(17)34-2)35(33)10-8-32(9-11-35)14-4-5-14/h6-7,12-14H,3-5,8-11H2,1-2H3,(H3,27,28,29,30,31).

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

2-N-[4-(1-cyclopropyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methoxyphenyl]-4-N-ethyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 508.49 g/mol, XLogP of 4.63, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[4-(1-cyclopropyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methoxyphenyl]-4-N-ethyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 162392007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).