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

C32H31N9O3S — CID 68579494

IUPAC1-[4-[4-[[4-(1H-indazol-6-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Nc3nc(Nc4ccc5cn[nH]c5c4)c4ccn(S(=O)(=O)c5ccc(C)cc5)c4n3)cc2)CC1
InChIInChI=1S/C32H31N9O3S/c1-21-3-11-27(12-4-21)45(43,44)41-14-13-28-30(34-25-6-5-23-20-33-38-29(23)19-25)36-32(37-31(28)41)35-24-7-9-26(10-8-24)40-17-15-39(16-18-40)22(2)42/h3-14,19-20H,15-18H2,1-2H3,(H,33,38)(H2,34,35,36,37)
InChIKeyCCXQRGMAVYSWFM-UHFFFAOYSA-N
MW621.73 g/mol
LogP5.01
Rot. Bonds7

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

1-[4-[4-[[4-(1H-indazol-6-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone (PubChem CID 68579494) has the molecular formula C32H31N9O3S and a molecular weight of 621.73 g/mol. Its IUPAC name is 1-[4-[4-[[4-(1H-indazol-6-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[4-(1H-indazol-6-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
PubChem CID68579494
Molecular FormulaC32H31N9O3S
Molecular Weight621.73 g/mol
Exact Mass621.23
IUPAC Name1-[4-[4-[[4-(1H-indazol-6-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Nc3nc(Nc4ccc5cn[nH]c5c4)c4ccn(S(=O)(=O)c5ccc(C)cc5)c4n3)cc2)CC1
InChIInChI=1S/C32H31N9O3S/c1-21-3-11-27(12-4-21)45(43,44)41-14-13-28-30(34-25-6-5-23-20-33-38-29(23)19-25)36-32(37-31(28)41)35-24-7-9-26(10-8-24)40-17-15-39(16-18-40)22(2)42/h3-14,19-20H,15-18H2,1-2H3,(H,33,38)(H2,34,35,36,37)
InChIKeyCCXQRGMAVYSWFM-UHFFFAOYSA-N
XLogP5.01
TPSA141.14 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.73
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[4-(1H-indazol-6-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-6-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone (CID 68579494) is 1-[4-[4-[[4-(1H-indazol-6-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-6-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-6-ylamino)-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)c4ccn(S(=O)(=O)c5ccc(C)cc5)c4n3)cc2)CC1.
What is the InChIKey of 1-[4-[4-[[4-(1H-indazol-6-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The InChIKey is CCXQRGMAVYSWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N9O3S/c1-21-3-11-27(12-4-21)45(43,44)41-14-13-28-30(34-25-6-5-23-20-33-38-29(23)19-25)36-32(37-31(28)41)35-24-7-9-26(10-8-24)40-17-15-39(16-18-40)22(2)42/h3-14,19-20H,15-18H2,1-2H3,(H,33,38)(H2,34,35,36,37).
What are the key properties of 1-[4-[4-[[4-(1H-indazol-6-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
1-[4-[4-[[4-(1H-indazol-6-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-6-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 68579494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).