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

C40H29Cl2N13O2S3 — CID 159365751

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

1,3-benzothiazol-6-amine;4-N-(1,3-benzothiazol-6-yl)-2-N-(1H-indazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine (PubChem CID 159365751) has the molecular formula C40H29Cl2N13O2S3 and a molecular weight of 890.87 g/mol. Its IUPAC name is 1,3-benzothiazol-6-amine;4-N-(1,3-benzothiazol-6-yl)-2-N-(1H-indazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 1,3-benzothiazol-6-amine;4-N-(1,3-benzothiazol-6-yl)-2-N-(1H-indazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine
• PubChem CID: 159365751
• Molecular Formula: C40H29Cl2N13O2S3
• Molecular Weight: 890.87 g/mol
• Exact Mass: 889.11
• IUPAC Name: 1,3-benzothiazol-6-amine;4-N-(1,3-benzothiazol-6-yl)-2-N-(1H-indazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c(Cl)nc(Cl)nc32)cc1.Nc1ccc2ncsc2c1.c1cc2c(Nc3ccc4ncsc4c3)nc(Nc3ccc4cn[nH]c4c3)nc2[nH]1
• InChI: InChI=1S/C20H14N8S.C13H9Cl2N3O2S.C7H6N2S/c1-2-12(7-16-11(1)9-23-28-16)25-20-26-18-14(5-6-21-18)19(27-20)24-13-3-4-15-17(8-13)29-10-22-15;1-8-2-4-9(5-3-8)21(19,20)18-7-6-10-11(14)16-13(15)17-12(10)18;8-5-1-2-6-7(3-5)10-4-9-6/h1-10H,(H,23,28)(H3,21,24,25,26,27);2-7H,1H3;1-4H,8H2
• InChIKey: LJCKFPAEAGOWBC-UHFFFAOYSA-N
• XLogP: 10.09
• TPSA: 210.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	890.87
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-6-amine;4-N-(1,3-benzothiazol-6-yl)-2-N-(1H-indazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine?

The IUPAC name of 1,3-benzothiazol-6-amine;4-N-(1,3-benzothiazol-6-yl)-2-N-(1H-indazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine (CID 159365751) is 1,3-benzothiazol-6-amine;4-N-(1,3-benzothiazol-6-yl)-2-N-(1H-indazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine.

What is the SMILES notation for 1,3-benzothiazol-6-amine;4-N-(1,3-benzothiazol-6-yl)-2-N-(1H-indazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine?

The canonical SMILES for 1,3-benzothiazol-6-amine;4-N-(1,3-benzothiazol-6-yl)-2-N-(1H-indazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine is Cc1ccc(S(=O)(=O)n2ccc3c(Cl)nc(Cl)nc32)cc1.Nc1ccc2ncsc2c1.c1cc2c(Nc3ccc4ncsc4c3)nc(Nc3ccc4cn[nH]c4c3)nc2[nH]1.

What is the InChIKey of 1,3-benzothiazol-6-amine;4-N-(1,3-benzothiazol-6-yl)-2-N-(1H-indazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine?

The InChIKey is LJCKFPAEAGOWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N8S.C13H9Cl2N3O2S.C7H6N2S/c1-2-12(7-16-11(1)9-23-28-16)25-20-26-18-14(5-6-21-18)19(27-20)24-13-3-4-15-17(8-13)29-10-22-15;1-8-2-4-9(5-3-8)21(19,20)18-7-6-10-11(14)16-13(15)17-12(10)18;8-5-1-2-6-7(3-5)10-4-9-6/h1-10H,(H,23,28)(H3,21,24,25,26,27);2-7H,1H3;1-4H,8H2.

What are the key properties of 1,3-benzothiazol-6-amine;4-N-(1,3-benzothiazol-6-yl)-2-N-(1H-indazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine?

1,3-benzothiazol-6-amine;4-N-(1,3-benzothiazol-6-yl)-2-N-(1H-indazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine has a molecular weight of 890.87 g/mol, XLogP of 10.09, 6 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzothiazol-6-amine;4-N-(1,3-benzothiazol-6-yl)-2-N-(1H-indazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 159365751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).