1-[4-[4-[[5-chloro-4-(cyclopropylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-oxo-1,4λ5-azaphosphinan-1-yl]ethanone

C22H26ClN6O3P — CID 155723661

About 1-[4-[4-[[5-chloro-4-(cyclopropylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-oxo-1,4λ5-azaphosphinan-1-yl]ethanone

1-[4-[4-[[5-chloro-4-(cyclopropylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-oxo-1,4λ5-azaphosphinan-1-yl]ethanone (PubChem CID 155723661) has the molecular formula C22H26ClN6O3P and a molecular weight of 488.92 g/mol. Its IUPAC name is 1-[4-[4-[[5-chloro-4-(cyclopropylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-oxo-1,4λ5-azaphosphinan-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[[5-chloro-4-(cyclopropylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-oxo-1,4λ5-azaphosphinan-1-yl]ethanone
• PubChem CID: 155723661
• Molecular Formula: C22H26ClN6O3P
• Molecular Weight: 488.92 g/mol
• Exact Mass: 488.15
• IUPAC Name: 1-[4-[4-[[5-chloro-4-(cyclopropylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-oxo-1,4λ5-azaphosphinan-1-yl]ethanone
• SMILES: COc1cc(P2(=O)CCN(C(C)=O)CC2)ccc1Nc1nc(NC2CC2)c2c(Cl)c[nH]c2n1
• InChI: InChI=1S/C22H26ClN6O3P/c1-13(30)29-7-9-33(31,10-8-29)15-5-6-17(18(11-15)32-2)26-22-27-20-19(16(23)12-24-20)21(28-22)25-14-3-4-14/h5-6,11-12,14H,3-4,7-10H2,1-2H3,(H3,24,25,26,27,28)
• InChIKey: GERMHMRPUPOBJL-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.92
LogP ≤ 5	3.79
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 1-[4-[4-[[5-chloro-4-(cyclopropylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-oxo-1,4λ5-azaphosphinan-1-yl]ethanone?

The IUPAC name of 1-[4-[4-[[5-chloro-4-(cyclopropylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-oxo-1,4λ5-azaphosphinan-1-yl]ethanone (CID 155723661) is 1-[4-[4-[[5-chloro-4-(cyclopropylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-oxo-1,4λ5-azaphosphinan-1-yl]ethanone.

What is the SMILES notation for 1-[4-[4-[[5-chloro-4-(cyclopropylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-oxo-1,4λ5-azaphosphinan-1-yl]ethanone?

The canonical SMILES for 1-[4-[4-[[5-chloro-4-(cyclopropylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-oxo-1,4λ5-azaphosphinan-1-yl]ethanone is COc1cc(P2(=O)CCN(C(C)=O)CC2)ccc1Nc1nc(NC2CC2)c2c(Cl)c[nH]c2n1.

What is the InChIKey of 1-[4-[4-[[5-chloro-4-(cyclopropylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-oxo-1,4λ5-azaphosphinan-1-yl]ethanone?

The InChIKey is GERMHMRPUPOBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN6O3P/c1-13(30)29-7-9-33(31,10-8-29)15-5-6-17(18(11-15)32-2)26-22-27-20-19(16(23)12-24-20)21(28-22)25-14-3-4-14/h5-6,11-12,14H,3-4,7-10H2,1-2H3,(H3,24,25,26,27,28).

What are the key properties of 1-[4-[4-[[5-chloro-4-(cyclopropylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-oxo-1,4λ5-azaphosphinan-1-yl]ethanone?

1-[4-[4-[[5-chloro-4-(cyclopropylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-oxo-1,4λ5-azaphosphinan-1-yl]ethanone has a molecular weight of 488.92 g/mol, XLogP of 3.79, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[5-chloro-4-(cyclopropylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-oxo-1,4λ5-azaphosphinan-1-yl]ethanone is sourced from PubChem (CID 155723661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).