benzene-1,3-diamine;7-(benzenesulfonyl)-6-bromo-4-chloropyrrolo[2,3-d]pyrimidine;3-N-[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine

C36H29Br2ClN10O4S2 — CID 160722855

About benzene-1,3-diamine;7-(benzenesulfonyl)-6-bromo-4-chloropyrrolo[2,3-d]pyrimidine;3-N-[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine

benzene-1,3-diamine;7-(benzenesulfonyl)-6-bromo-4-chloropyrrolo[2,3-d]pyrimidine;3-N-[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine (PubChem CID 160722855) has the molecular formula C36H29Br2ClN10O4S2 and a molecular weight of 925.09 g/mol. Its IUPAC name is benzene-1,3-diamine;7-(benzenesulfonyl)-6-bromo-4-chloropyrrolo[2,3-d]pyrimidine;3-N-[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine.

Molecular Properties

• Compound Name: benzene-1,3-diamine;7-(benzenesulfonyl)-6-bromo-4-chloropyrrolo[2,3-d]pyrimidine;3-N-[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine
• PubChem CID: 160722855
• Molecular Formula: C36H29Br2ClN10O4S2
• Molecular Weight: 925.09 g/mol
• Exact Mass: 921.99
• IUPAC Name: benzene-1,3-diamine;7-(benzenesulfonyl)-6-bromo-4-chloropyrrolo[2,3-d]pyrimidine;3-N-[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine
• SMILES: Nc1cccc(N)c1.Nc1cccc(Nc2ncnc3c2cc(Br)n3S(=O)(=O)c2ccccc2)c1.O=S(=O)(c1ccccc1)n1c(Br)cc2c(Cl)ncnc21
• InChI: InChI=1S/C18H14BrN5O2S.C12H7BrClN3O2S.C6H8N2/c19-16-10-15-17(23-13-6-4-5-12(20)9-13)21-11-22-18(15)24(16)27(25,26)14-7-2-1-3-8-14;13-10-6-9-11(14)15-7-16-12(9)17(10)20(18,19)8-4-2-1-3-5-8;7-5-2-1-3-6(8)4-5/h1-11H,20H2,(H,21,22,23);1-7H;1-4H,7-8H2
• InChIKey: RTIDTVXWVLHEPB-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 219.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.09
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzene-1,3-diamine;7-(benzenesulfonyl)-6-bromo-4-chloropyrrolo[2,3-d]pyrimidine;3-N-[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine?

The IUPAC name of benzene-1,3-diamine;7-(benzenesulfonyl)-6-bromo-4-chloropyrrolo[2,3-d]pyrimidine;3-N-[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine (CID 160722855) is benzene-1,3-diamine;7-(benzenesulfonyl)-6-bromo-4-chloropyrrolo[2,3-d]pyrimidine;3-N-[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine.

What is the SMILES notation for benzene-1,3-diamine;7-(benzenesulfonyl)-6-bromo-4-chloropyrrolo[2,3-d]pyrimidine;3-N-[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine?

The canonical SMILES for benzene-1,3-diamine;7-(benzenesulfonyl)-6-bromo-4-chloropyrrolo[2,3-d]pyrimidine;3-N-[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine is Nc1cccc(N)c1.Nc1cccc(Nc2ncnc3c2cc(Br)n3S(=O)(=O)c2ccccc2)c1.O=S(=O)(c1ccccc1)n1c(Br)cc2c(Cl)ncnc21.

What is the InChIKey of benzene-1,3-diamine;7-(benzenesulfonyl)-6-bromo-4-chloropyrrolo[2,3-d]pyrimidine;3-N-[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine?

The InChIKey is RTIDTVXWVLHEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN5O2S.C12H7BrClN3O2S.C6H8N2/c19-16-10-15-17(23-13-6-4-5-12(20)9-13)21-11-22-18(15)24(16)27(25,26)14-7-2-1-3-8-14;13-10-6-9-11(14)15-7-16-12(9)17(10)20(18,19)8-4-2-1-3-5-8;7-5-2-1-3-6(8)4-5/h1-11H,20H2,(H,21,22,23);1-7H;1-4H,7-8H2.

What are the key properties of benzene-1,3-diamine;7-(benzenesulfonyl)-6-bromo-4-chloropyrrolo[2,3-d]pyrimidine;3-N-[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine?

benzene-1,3-diamine;7-(benzenesulfonyl)-6-bromo-4-chloropyrrolo[2,3-d]pyrimidine;3-N-[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine has a molecular weight of 925.09 g/mol, XLogP of 7.69, 6 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for benzene-1,3-diamine;7-(benzenesulfonyl)-6-bromo-4-chloropyrrolo[2,3-d]pyrimidine;3-N-[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine is sourced from PubChem (CID 160722855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).