4-(ethylamino)-2-[4-(1-ethyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C22H28N7O2P — CID 162391973

About 4-(ethylamino)-2-[4-(1-ethyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

4-(ethylamino)-2-[4-(1-ethyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 162391973) has the molecular formula C22H28N7O2P and a molecular weight of 453.49 g/mol. Its IUPAC name is 4-(ethylamino)-2-[4-(1-ethyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-(ethylamino)-2-[4-(1-ethyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
• PubChem CID: 162391973
• Molecular Formula: C22H28N7O2P
• Molecular Weight: 453.49 g/mol
• Exact Mass: 453.20
• IUPAC Name: 4-(ethylamino)-2-[4-(1-ethyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
• SMILES: CCNc1nc(Nc2ccc(P3(=O)CCN(CC)CC3)cc2OC)nc2[nH]cc(C#N)c12
• InChI: InChI=1S/C22H28N7O2P/c1-4-24-20-19-15(13-23)14-25-21(19)28-22(27-20)26-17-7-6-16(12-18(17)31-3)32(30)10-8-29(5-2)9-11-32/h6-7,12,14H,4-5,8-11H2,1-3H3,(H3,24,25,26,27,28)
• InChIKey: WZLQTOFPXITBSG-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 118.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.49
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(ethylamino)-2-[4-(1-ethyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

The IUPAC name of 4-(ethylamino)-2-[4-(1-ethyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 162391973) is 4-(ethylamino)-2-[4-(1-ethyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

What is the SMILES notation for 4-(ethylamino)-2-[4-(1-ethyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

The canonical SMILES for 4-(ethylamino)-2-[4-(1-ethyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is CCNc1nc(Nc2ccc(P3(=O)CCN(CC)CC3)cc2OC)nc2[nH]cc(C#N)c12.

What is the InChIKey of 4-(ethylamino)-2-[4-(1-ethyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

The InChIKey is WZLQTOFPXITBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N7O2P/c1-4-24-20-19-15(13-23)14-25-21(19)28-22(27-20)26-17-7-6-16(12-18(17)31-3)32(30)10-8-29(5-2)9-11-32/h6-7,12,14H,4-5,8-11H2,1-3H3,(H3,24,25,26,27,28).

What are the key properties of 4-(ethylamino)-2-[4-(1-ethyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

4-(ethylamino)-2-[4-(1-ethyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 453.49 g/mol, XLogP of 3.34, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(ethylamino)-2-[4-(1-ethyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 162391973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).