4-[[4-[(1-methylindazol-5-yl)amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide

C28H24N8O3S — CID 68581628

IUPAC4-[[4-[(1-methylindazol-5-yl)amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
SMILESCc1ccc(S(=O)(=O)n2ccc3c(Nc4ccc5c(cnn5C)c4)nc(Nc4ccc(C(N)=O)cc4)nc32)cc1
InChIInChI=1S/C28H24N8O3S/c1-17-3-10-22(11-4-17)40(38,39)36-14-13-23-26(31-21-9-12-24-19(15-21)16-30-35(24)2)33-28(34-27(23)36)32-20-7-5-18(6-8-20)25(29)37/h3-16H,1-2H3,(H2,29,37)(H2,31,32,33,34)
InChIKeyJWJWJXICLGMYNR-UHFFFAOYSA-N
MW552.62 g/mol
LogP4.45
Rot. Bonds7

About 4-[[4-[(1-methylindazol-5-yl)amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide

4-[[4-[(1-methylindazol-5-yl)amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (PubChem CID 68581628) has the molecular formula C28H24N8O3S and a molecular weight of 552.62 g/mol. Its IUPAC name is 4-[[4-[(1-methylindazol-5-yl)amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name4-[[4-[(1-methylindazol-5-yl)amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
PubChem CID68581628
Molecular FormulaC28H24N8O3S
Molecular Weight552.62 g/mol
Exact Mass552.17
IUPAC Name4-[[4-[(1-methylindazol-5-yl)amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
SMILESCc1ccc(S(=O)(=O)n2ccc3c(Nc4ccc5c(cnn5C)c4)nc(Nc4ccc(C(N)=O)cc4)nc32)cc1
InChIInChI=1S/C28H24N8O3S/c1-17-3-10-22(11-4-17)40(38,39)36-14-13-23-26(31-21-9-12-24-19(15-21)16-30-35(24)2)33-28(34-27(23)36)32-20-7-5-18(6-8-20)25(29)37/h3-16H,1-2H3,(H2,29,37)(H2,31,32,33,34)
InChIKeyJWJWJXICLGMYNR-UHFFFAOYSA-N
XLogP4.45
TPSA149.82 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.62
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(1-methylindazol-5-yl)amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 4-[[4-[(1-methylindazol-5-yl)amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (CID 68581628) is 4-[[4-[(1-methylindazol-5-yl)amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 4-[[4-[(1-methylindazol-5-yl)amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 4-[[4-[(1-methylindazol-5-yl)amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is Cc1ccc(S(=O)(=O)n2ccc3c(Nc4ccc5c(cnn5C)c4)nc(Nc4ccc(C(N)=O)cc4)nc32)cc1.
What is the InChIKey of 4-[[4-[(1-methylindazol-5-yl)amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The InChIKey is JWJWJXICLGMYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N8O3S/c1-17-3-10-22(11-4-17)40(38,39)36-14-13-23-26(31-21-9-12-24-19(15-21)16-30-35(24)2)33-28(34-27(23)36)32-20-7-5-18(6-8-20)25(29)37/h3-16H,1-2H3,(H2,29,37)(H2,31,32,33,34).
What are the key properties of 4-[[4-[(1-methylindazol-5-yl)amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
4-[[4-[(1-methylindazol-5-yl)amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide has a molecular weight of 552.62 g/mol, XLogP of 4.45, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(1-methylindazol-5-yl)amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 68581628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).