4-N-(1,3-benzothiazol-5-yl)-2-N-(1H-indazol-6-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-2,4-diamine

C27H20N8O2S2 — CID 68579462

IUPAC4-N-(1,3-benzothiazol-5-yl)-2-N-(1H-indazol-6-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCc1ccc(S(=O)(=O)n2ccc3c(Nc4ccc5scnc5c4)nc(Nc4ccc5cn[nH]c5c4)nc32)cc1
InChIInChI=1S/C27H20N8O2S2/c1-16-2-7-20(8-3-16)39(36,37)35-11-10-21-25(30-18-6-9-24-23(13-18)28-15-38-24)32-27(33-26(21)35)31-19-5-4-17-14-29-34-22(17)12-19/h2-15H,1H3,(H,29,34)(H2,30,31,32,33)
InChIKeyNEBJFTIHTMOYKL-UHFFFAOYSA-N
MW552.65 g/mol
LogP5.95
Rot. Bonds6

About 4-N-(1,3-benzothiazol-5-yl)-2-N-(1H-indazol-6-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-2,4-diamine

4-N-(1,3-benzothiazol-5-yl)-2-N-(1H-indazol-6-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 68579462) has the molecular formula C27H20N8O2S2 and a molecular weight of 552.65 g/mol. Its IUPAC name is 4-N-(1,3-benzothiazol-5-yl)-2-N-(1H-indazol-6-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzothiazol-5-yl)-2-N-(1H-indazol-6-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID68579462
Molecular FormulaC27H20N8O2S2
Molecular Weight552.65 g/mol
Exact Mass552.12
IUPAC Name4-N-(1,3-benzothiazol-5-yl)-2-N-(1H-indazol-6-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCc1ccc(S(=O)(=O)n2ccc3c(Nc4ccc5scnc5c4)nc(Nc4ccc5cn[nH]c5c4)nc32)cc1
InChIInChI=1S/C27H20N8O2S2/c1-16-2-7-20(8-3-16)39(36,37)35-11-10-21-25(30-18-6-9-24-23(13-18)28-15-38-24)32-27(33-26(21)35)31-19-5-4-17-14-29-34-22(17)12-19/h2-15H,1H3,(H,29,34)(H2,30,31,32,33)
InChIKeyNEBJFTIHTMOYKL-UHFFFAOYSA-N
XLogP5.95
TPSA130.48 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.65
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzothiazol-5-yl)-2-N-(1H-indazol-6-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,3-benzothiazol-5-yl)-2-N-(1H-indazol-6-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 68579462) is 4-N-(1,3-benzothiazol-5-yl)-2-N-(1H-indazol-6-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,3-benzothiazol-5-yl)-2-N-(1H-indazol-6-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,3-benzothiazol-5-yl)-2-N-(1H-indazol-6-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-2,4-diamine is Cc1ccc(S(=O)(=O)n2ccc3c(Nc4ccc5scnc5c4)nc(Nc4ccc5cn[nH]c5c4)nc32)cc1.
What is the InChIKey of 4-N-(1,3-benzothiazol-5-yl)-2-N-(1H-indazol-6-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is NEBJFTIHTMOYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N8O2S2/c1-16-2-7-20(8-3-16)39(36,37)35-11-10-21-25(30-18-6-9-24-23(13-18)28-15-38-24)32-27(33-26(21)35)31-19-5-4-17-14-29-34-22(17)12-19/h2-15H,1H3,(H,29,34)(H2,30,31,32,33).
What are the key properties of 4-N-(1,3-benzothiazol-5-yl)-2-N-(1H-indazol-6-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-2,4-diamine?
4-N-(1,3-benzothiazol-5-yl)-2-N-(1H-indazol-6-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 552.65 g/mol, XLogP of 5.95, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzothiazol-5-yl)-2-N-(1H-indazol-6-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 68579462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).