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

C26H22N8O4S2 — CID 68579482

IUPAC4-[[4-(1H-indazol-6-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)n2ccc3c(Nc4ccc5cn[nH]c5c4)nc(Nc4ccc(S(N)(=O)=O)cc4)nc32)cc1
InChIInChI=1S/C26H22N8O4S2/c1-16-2-8-21(9-3-16)40(37,38)34-13-12-22-24(29-19-5-4-17-15-28-33-23(17)14-19)31-26(32-25(22)34)30-18-6-10-20(11-7-18)39(27,35)36/h2-15H,1H3,(H,28,33)(H2,27,35,36)(H2,29,30,31,32)
InChIKeyHRKBCXWDJKLYRY-UHFFFAOYSA-N
MW574.65 g/mol
LogP3.99
Rot. Bonds7

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

4-[[4-(1H-indazol-6-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 68579482) has the molecular formula C26H22N8O4S2 and a molecular weight of 574.65 g/mol. Its IUPAC name is 4-[[4-(1H-indazol-6-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-(1H-indazol-6-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID68579482
Molecular FormulaC26H22N8O4S2
Molecular Weight574.65 g/mol
Exact Mass574.12
IUPAC Name4-[[4-(1H-indazol-6-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)n2ccc3c(Nc4ccc5cn[nH]c5c4)nc(Nc4ccc(S(N)(=O)=O)cc4)nc32)cc1
InChIInChI=1S/C26H22N8O4S2/c1-16-2-8-21(9-3-16)40(37,38)34-13-12-22-24(29-19-5-4-17-15-28-33-23(17)14-19)31-26(32-25(22)34)30-18-6-10-20(11-7-18)39(27,35)36/h2-15H,1H3,(H,28,33)(H2,27,35,36)(H2,29,30,31,32)
InChIKeyHRKBCXWDJKLYRY-UHFFFAOYSA-N
XLogP3.99
TPSA177.75 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.65
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1H-indazol-6-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[4-(1H-indazol-6-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfonamide (CID 68579482) is 4-[[4-(1H-indazol-6-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[4-(1H-indazol-6-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[4-(1H-indazol-6-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfonamide is Cc1ccc(S(=O)(=O)n2ccc3c(Nc4ccc5cn[nH]c5c4)nc(Nc4ccc(S(N)(=O)=O)cc4)nc32)cc1.
What is the InChIKey of 4-[[4-(1H-indazol-6-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is HRKBCXWDJKLYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N8O4S2/c1-16-2-8-21(9-3-16)40(37,38)34-13-12-22-24(29-19-5-4-17-15-28-33-23(17)14-19)31-26(32-25(22)34)30-18-6-10-20(11-7-18)39(27,35)36/h2-15H,1H3,(H,28,33)(H2,27,35,36)(H2,29,30,31,32).
What are the key properties of 4-[[4-(1H-indazol-6-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfonamide?
4-[[4-(1H-indazol-6-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 574.65 g/mol, XLogP of 3.99, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1H-indazol-6-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 68579482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).