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

C33H33N9O3S — CID 68579322

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

1-[4-[4-[[4-[(3-methyl-2H-indazol-6-yl)amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone (PubChem CID 68579322) has the molecular formula C33H33N9O3S and a molecular weight of 635.75 g/mol. Its IUPAC name is 1-[4-[4-[[4-[(3-methyl-2H-indazol-6-yl)amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[[4-[(3-methyl-2H-indazol-6-yl)amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
• PubChem CID: 68579322
• Molecular Formula: C33H33N9O3S
• Molecular Weight: 635.75 g/mol
• Exact Mass: 635.24
• IUPAC Name: 1-[4-[4-[[4-[(3-methyl-2H-indazol-6-yl)amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCN(c2ccc(Nc3nc(Nc4ccc5c(C)[nH]nc5c4)c4ccn(S(=O)(=O)c5ccc(C)cc5)c4n3)cc2)CC1
• InChI: InChI=1S/C33H33N9O3S/c1-21-4-11-27(12-5-21)46(44,45)42-15-14-29-31(34-25-8-13-28-22(2)38-39-30(28)20-25)36-33(37-32(29)42)35-24-6-9-26(10-7-24)41-18-16-40(17-19-41)23(3)43/h4-15,20H,16-19H2,1-3H3,(H,38,39)(H2,34,35,36,37)
• InChIKey: OZAUDWKGGRHHPT-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-[(3-methyl-2H-indazol-6-yl)amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[4-[[4-[(3-methyl-2H-indazol-6-yl)amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone (CID 68579322) is 1-[4-[4-[[4-[(3-methyl-2H-indazol-6-yl)amino]-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-[(3-methyl-2H-indazol-6-yl)amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[4-[[4-[(3-methyl-2H-indazol-6-yl)amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(Nc3nc(Nc4ccc5c(C)[nH]nc5c4)c4ccn(S(=O)(=O)c5ccc(C)cc5)c4n3)cc2)CC1.

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

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

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

1-[4-[4-[[4-[(3-methyl-2H-indazol-6-yl)amino]-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-[(3-methyl-2H-indazol-6-yl)amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 68579322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).