1-[4-[4-[[4-(1H-indazol-4-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone

C32H31N9O3S — CID 68580192

About 1-[4-[4-[[4-(1H-indazol-4-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone

1-[4-[4-[[4-(1H-indazol-4-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone (PubChem CID 68580192) has the molecular formula C32H31N9O3S and a molecular weight of 621.73 g/mol. Its IUPAC name is 1-[4-[4-[[4-(1H-indazol-4-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[[4-(1H-indazol-4-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
• PubChem CID: 68580192
• Molecular Formula: C32H31N9O3S
• Molecular Weight: 621.73 g/mol
• Exact Mass: 621.23
• IUPAC Name: 1-[4-[4-[[4-(1H-indazol-4-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCN(c2ccc(Nc3nc(Nc4cccc5[nH]ncc45)c4ccn(S(=O)(=O)c5ccc(C)cc5)c4n3)cc2)CC1
• InChI: InChI=1S/C32H31N9O3S/c1-21-6-12-25(13-7-21)45(43,44)41-15-14-26-30(35-28-4-3-5-29-27(28)20-33-38-29)36-32(37-31(26)41)34-23-8-10-24(11-9-23)40-18-16-39(17-19-40)22(2)42/h3-15,20H,16-19H2,1-2H3,(H,33,38)(H2,34,35,36,37)
• InChIKey: MDQNYLYCCOGHKF-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 141.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.73
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[4-(1H-indazol-4-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[4-[[4-(1H-indazol-4-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone (CID 68580192) is 1-[4-[4-[[4-(1H-indazol-4-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[4-[[4-(1H-indazol-4-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[4-[[4-(1H-indazol-4-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(Nc3nc(Nc4cccc5[nH]ncc45)c4ccn(S(=O)(=O)c5ccc(C)cc5)c4n3)cc2)CC1.

What is the InChIKey of 1-[4-[4-[[4-(1H-indazol-4-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?

The InChIKey is MDQNYLYCCOGHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N9O3S/c1-21-6-12-25(13-7-21)45(43,44)41-15-14-26-30(35-28-4-3-5-29-27(28)20-33-38-29)36-32(37-31(26)41)34-23-8-10-24(11-9-23)40-18-16-39(17-19-40)22(2)42/h3-15,20H,16-19H2,1-2H3,(H,33,38)(H2,34,35,36,37).

What are the key properties of 1-[4-[4-[[4-(1H-indazol-4-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?

1-[4-[4-[[4-(1H-indazol-4-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone has a molecular weight of 621.73 g/mol, XLogP of 5.01, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[4-(1H-indazol-4-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 68580192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).