1-[4-[4-[[4-(1H-indazol-6-ylamino)-5-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone

C33H33N9O3S — CID 68580170

About 1-[4-[4-[[4-(1H-indazol-6-ylamino)-5-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone

1-[4-[4-[[4-(1H-indazol-6-ylamino)-5-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone (PubChem CID 68580170) has the molecular formula C33H33N9O3S and a molecular weight of 635.75 g/mol. Its IUPAC name is 1-[4-[4-[[4-(1H-indazol-6-ylamino)-5-methyl-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-6-ylamino)-5-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
• PubChem CID: 68580170
• Molecular Formula: C33H33N9O3S
• Molecular Weight: 635.75 g/mol
• Exact Mass: 635.24
• IUPAC Name: 1-[4-[4-[[4-(1H-indazol-6-ylamino)-5-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCN(c2ccc(Nc3nc(Nc4ccc5cn[nH]c5c4)c4c(C)cn(S(=O)(=O)c5ccc(C)cc5)c4n3)cc2)CC1
• InChI: InChI=1S/C33H33N9O3S/c1-21-4-12-28(13-5-21)46(44,45)42-20-22(2)30-31(35-26-7-6-24-19-34-39-29(24)18-26)37-33(38-32(30)42)36-25-8-10-27(11-9-25)41-16-14-40(15-17-41)23(3)43/h4-13,18-20H,14-17H2,1-3H3,(H,34,39)(H2,35,36,37,38)
• InChIKey: DBMHERFGFPWHJG-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 141.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.75
LogP ≤ 5	5.32
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-6-ylamino)-5-methyl-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-6-ylamino)-5-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone (CID 68580170) is 1-[4-[4-[[4-(1H-indazol-6-ylamino)-5-methyl-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-6-ylamino)-5-methyl-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-6-ylamino)-5-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(Nc3nc(Nc4ccc5cn[nH]c5c4)c4c(C)cn(S(=O)(=O)c5ccc(C)cc5)c4n3)cc2)CC1.

What is the InChIKey of 1-[4-[4-[[4-(1H-indazol-6-ylamino)-5-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?

The InChIKey is DBMHERFGFPWHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N9O3S/c1-21-4-12-28(13-5-21)46(44,45)42-20-22(2)30-31(35-26-7-6-24-19-34-39-29(24)18-26)37-33(38-32(30)42)36-25-8-10-27(11-9-25)41-16-14-40(15-17-41)23(3)43/h4-13,18-20H,14-17H2,1-3H3,(H,34,39)(H2,35,36,37,38).

What are the key properties of 1-[4-[4-[[4-(1H-indazol-6-ylamino)-5-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?

1-[4-[4-[[4-(1H-indazol-6-ylamino)-5-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone has a molecular weight of 635.75 g/mol, XLogP of 5.32, 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-6-ylamino)-5-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 68580170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).