2-[4-(1-cyclopropyl-4-hydroxy-4-methyl-1,4λ5-azaphosphinan-4-yl)-2-methoxyanilino]-4-(oxolan-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C26H34N7O3P — CID 166863253

About 2-[4-(1-cyclopropyl-4-hydroxy-4-methyl-1,4λ5-azaphosphinan-4-yl)-2-methoxyanilino]-4-(oxolan-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

2-[4-(1-cyclopropyl-4-hydroxy-4-methyl-1,4λ5-azaphosphinan-4-yl)-2-methoxyanilino]-4-(oxolan-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 166863253) has the molecular formula C26H34N7O3P and a molecular weight of 523.58 g/mol. Its IUPAC name is 2-[4-(1-cyclopropyl-4-hydroxy-4-methyl-1,4λ5-azaphosphinan-4-yl)-2-methoxyanilino]-4-(oxolan-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[4-(1-cyclopropyl-4-hydroxy-4-methyl-1,4λ5-azaphosphinan-4-yl)-2-methoxyanilino]-4-(oxolan-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
• PubChem CID: 166863253
• Molecular Formula: C26H34N7O3P
• Molecular Weight: 523.58 g/mol
• Exact Mass: 523.25
• IUPAC Name: 2-[4-(1-cyclopropyl-4-hydroxy-4-methyl-1,4λ5-azaphosphinan-4-yl)-2-methoxyanilino]-4-(oxolan-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
• SMILES: COc1cc(P2(C)(O)CCN(C3CC3)CC2)ccc1Nc1nc(NC2CCOC2)c2c(C#N)c[nH]c2n1
• InChI: InChI=1S/C26H34N7O3P/c1-35-22-13-20(37(2,34)11-8-33(9-12-37)19-3-4-19)5-6-21(22)30-26-31-24-23(17(14-27)15-28-24)25(32-26)29-18-7-10-36-16-18/h5-6,13,15,18-19,34H,3-4,7-12,16H2,1-2H3,(H3,28,29,30,31,32)
• InChIKey: JBTNEYLFXKXYMR-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 131.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.58
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-cyclopropyl-4-hydroxy-4-methyl-1,4λ5-azaphosphinan-4-yl)-2-methoxyanilino]-4-(oxolan-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

The IUPAC name of 2-[4-(1-cyclopropyl-4-hydroxy-4-methyl-1,4λ5-azaphosphinan-4-yl)-2-methoxyanilino]-4-(oxolan-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 166863253) is 2-[4-(1-cyclopropyl-4-hydroxy-4-methyl-1,4λ5-azaphosphinan-4-yl)-2-methoxyanilino]-4-(oxolan-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

What is the SMILES notation for 2-[4-(1-cyclopropyl-4-hydroxy-4-methyl-1,4λ5-azaphosphinan-4-yl)-2-methoxyanilino]-4-(oxolan-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

The canonical SMILES for 2-[4-(1-cyclopropyl-4-hydroxy-4-methyl-1,4λ5-azaphosphinan-4-yl)-2-methoxyanilino]-4-(oxolan-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is COc1cc(P2(C)(O)CCN(C3CC3)CC2)ccc1Nc1nc(NC2CCOC2)c2c(C#N)c[nH]c2n1.

What is the InChIKey of 2-[4-(1-cyclopropyl-4-hydroxy-4-methyl-1,4λ5-azaphosphinan-4-yl)-2-methoxyanilino]-4-(oxolan-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

The InChIKey is JBTNEYLFXKXYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N7O3P/c1-35-22-13-20(37(2,34)11-8-33(9-12-37)19-3-4-19)5-6-21(22)30-26-31-24-23(17(14-27)15-28-24)25(32-26)29-18-7-10-36-16-18/h5-6,13,15,18-19,34H,3-4,7-12,16H2,1-2H3,(H3,28,29,30,31,32).

What are the key properties of 2-[4-(1-cyclopropyl-4-hydroxy-4-methyl-1,4λ5-azaphosphinan-4-yl)-2-methoxyanilino]-4-(oxolan-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

2-[4-(1-cyclopropyl-4-hydroxy-4-methyl-1,4λ5-azaphosphinan-4-yl)-2-methoxyanilino]-4-(oxolan-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 523.58 g/mol, XLogP of 2.98, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1-cyclopropyl-4-hydroxy-4-methyl-1,4λ5-azaphosphinan-4-yl)-2-methoxyanilino]-4-(oxolan-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 166863253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).