4-N-(1H-indazol-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-6-yl)-2-N-(4-piperazin-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;methane;methanesulfonyl chloride;4-N-(1-methylsulfonylindazol-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C74H82ClN27O8S4 — CID 162180466

About 4-N-(1H-indazol-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-6-yl)-2-N-(4-piperazin-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;methane;methanesulfonyl chloride;4-N-(1-methylsulfonylindazol-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

4-N-(1H-indazol-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-6-yl)-2-N-(4-piperazin-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;methane;methanesulfonyl chloride;4-N-(1-methylsulfonylindazol-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 162180466) has the molecular formula C74H82ClN27O8S4 and a molecular weight of 1641.37 g/mol. Its IUPAC name is 4-N-(1H-indazol-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-6-yl)-2-N-(4-piperazin-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;methane;methanesulfonyl chloride;4-N-(1-methylsulfonylindazol-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(1H-indazol-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-6-yl)-2-N-(4-piperazin-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;methane;methanesulfonyl chloride;4-N-(1-methylsulfonylindazol-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• PubChem CID: 162180466
• Molecular Formula: C74H82ClN27O8S4
• Molecular Weight: 1641.37 g/mol
• Exact Mass: 1639.54
• IUPAC Name: 4-N-(1H-indazol-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-6-yl)-2-N-(4-piperazin-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;methane;methanesulfonyl chloride;4-N-(1-methylsulfonylindazol-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• SMILES: C.CS(=O)(=O)Cl.CS(=O)(=O)N1CCN(c2ccc(Nc3nc(Nc4ccc5cn[nH]c5c4)c4cc[nH]c4n3)cc2)CC1.CS(=O)(=O)N1CCN(c2ccc(Nc3nc(Nc4ccc5cnn(S(C)(=O)=O)c5c4)c4cc[nH]c4n3)cc2)CC1.c1cc2c(Nc3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CCNCC4)cc3)nc2[nH]1
• InChI: InChI=1S/C25H27N9O4S2.C24H25N9O2S.C23H23N9.CH3ClO2S.CH4/c1-39(35,36)33-13-11-32(12-14-33)20-7-5-18(6-8-20)29-25-30-23-21(9-10-26-23)24(31-25)28-19-4-3-17-16-27-34(22(17)15-19)40(2,37)38;1-36(34,35)33-12-10-32(11-13-33)19-6-4-17(5-7-19)28-24-29-22-20(8-9-25-22)23(30-24)27-18-3-2-16-15-26-31-21(16)14-18;1-2-17(13-20-15(1)14-26-31-20)27-22-19-7-8-25-21(19)29-23(30-22)28-16-3-5-18(6-4-16)32-11-9-24-10-12-32;1-5(2,3)4;/h3-10,15-16H,11-14H2,1-2H3,(H3,26,28,29,30,31);2-9,14-15H,10-13H2,1H3,(H,26,31)(H3,25,27,28,29,30);1-8,13-14,24H,9-12H2,(H,26,31)(H3,25,27,28,29,30);1H3;1H4
• InChIKey: ZOYHIMBDWDVCDL-UHFFFAOYSA-N
• XLogP: 10.64
• TPSA: 436.86 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 28
• Rotatable Bonds: 18
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1641.37
LogP ≤ 5	10.64
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-(1H-indazol-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-6-yl)-2-N-(4-piperazin-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;methane;methanesulfonyl chloride;4-N-(1-methylsulfonylindazol-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-(1H-indazol-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-6-yl)-2-N-(4-piperazin-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;methane;methanesulfonyl chloride;4-N-(1-methylsulfonylindazol-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 162180466) is 4-N-(1H-indazol-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-6-yl)-2-N-(4-piperazin-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;methane;methanesulfonyl chloride;4-N-(1-methylsulfonylindazol-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-(1H-indazol-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-6-yl)-2-N-(4-piperazin-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;methane;methanesulfonyl chloride;4-N-(1-methylsulfonylindazol-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-(1H-indazol-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-6-yl)-2-N-(4-piperazin-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;methane;methanesulfonyl chloride;4-N-(1-methylsulfonylindazol-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is C.CS(=O)(=O)Cl.CS(=O)(=O)N1CCN(c2ccc(Nc3nc(Nc4ccc5cn[nH]c5c4)c4cc[nH]c4n3)cc2)CC1.CS(=O)(=O)N1CCN(c2ccc(Nc3nc(Nc4ccc5cnn(S(C)(=O)=O)c5c4)c4cc[nH]c4n3)cc2)CC1.c1cc2c(Nc3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CCNCC4)cc3)nc2[nH]1.

What is the InChIKey of 4-N-(1H-indazol-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-6-yl)-2-N-(4-piperazin-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;methane;methanesulfonyl chloride;4-N-(1-methylsulfonylindazol-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The InChIKey is ZOYHIMBDWDVCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N9O4S2.C24H25N9O2S.C23H23N9.CH3ClO2S.CH4/c1-39(35,36)33-13-11-32(12-14-33)20-7-5-18(6-8-20)29-25-30-23-21(9-10-26-23)24(31-25)28-19-4-3-17-16-27-34(22(17)15-19)40(2,37)38;1-36(34,35)33-12-10-32(11-13-33)19-6-4-17(5-7-19)28-24-29-22-20(8-9-25-22)23(30-24)27-18-3-2-16-15-26-31-21(16)14-18;1-2-17(13-20-15(1)14-26-31-20)27-22-19-7-8-25-21(19)29-23(30-22)28-16-3-5-18(6-4-16)32-11-9-24-10-12-32;1-5(2,3)4;/h3-10,15-16H,11-14H2,1-2H3,(H3,26,28,29,30,31);2-9,14-15H,10-13H2,1H3,(H,26,31)(H3,25,27,28,29,30);1-8,13-14,24H,9-12H2,(H,26,31)(H3,25,27,28,29,30);1H3;1H4.

What are the key properties of 4-N-(1H-indazol-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-6-yl)-2-N-(4-piperazin-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;methane;methanesulfonyl chloride;4-N-(1-methylsulfonylindazol-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

4-N-(1H-indazol-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-6-yl)-2-N-(4-piperazin-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;methane;methanesulfonyl chloride;4-N-(1-methylsulfonylindazol-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 1641.37 g/mol, XLogP of 10.64, 18 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(1H-indazol-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-6-yl)-2-N-(4-piperazin-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;methane;methanesulfonyl chloride;4-N-(1-methylsulfonylindazol-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 162180466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).