1-[4-(4-aminophenyl)piperazin-1-yl]ethanone;2-chloro-N-(1,1-dioxothiolan-3-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;1,1-dioxothiolan-3-amine;1-[4-[4-[[4-[(1,1-dioxothiolan-3-yl)amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;1-[4-[4-[[4-[(1,1-dioxothiolan-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;4-N-(1,1-dioxothiolan-3-yl)-2-N-(4-piperazin-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C117H137Cl3N32O19S8 — CID 157497289

About 1-[4-(4-aminophenyl)piperazin-1-yl]ethanone;2-chloro-N-(1,1-dioxothiolan-3-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;1,1-dioxothiolan-3-amine;1-[4-[4-[[4-[(1,1-dioxothiolan-3-yl)amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;1-[4-[4-[[4-[(1,1-dioxothiolan-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;4-N-(1,1-dioxothiolan-3-yl)-2-N-(4-piperazin-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

1-[4-(4-aminophenyl)piperazin-1-yl]ethanone;2-chloro-N-(1,1-dioxothiolan-3-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;1,1-dioxothiolan-3-amine;1-[4-[4-[[4-[(1,1-dioxothiolan-3-yl)amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;1-[4-[4-[[4-[(1,1-dioxothiolan-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;4-N-(1,1-dioxothiolan-3-yl)-2-N-(4-piperazin-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 157497289) has the molecular formula C117H137Cl3N32O19S8 and a molecular weight of 2658.48 g/mol. Its IUPAC name is 1-[4-(4-aminophenyl)piperazin-1-yl]ethanone;2-chloro-N-(1,1-dioxothiolan-3-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;1,1-dioxothiolan-3-amine;1-[4-[4-[[4-[(1,1-dioxothiolan-3-yl)amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;1-[4-[4-[[4-[(1,1-dioxothiolan-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;4-N-(1,1-dioxothiolan-3-yl)-2-N-(4-piperazin-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 1-[4-(4-aminophenyl)piperazin-1-yl]ethanone;2-chloro-N-(1,1-dioxothiolan-3-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;1,1-dioxothiolan-3-amine;1-[4-[4-[[4-[(1,1-dioxothiolan-3-yl)amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;1-[4-[4-[[4-[(1,1-dioxothiolan-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;4-N-(1,1-dioxothiolan-3-yl)-2-N-(4-piperazin-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• PubChem CID: 157497289
• Molecular Formula: C117H137Cl3N32O19S8
• Molecular Weight: 2658.48 g/mol
• Exact Mass: 2654.76
• IUPAC Name: 1-[4-(4-aminophenyl)piperazin-1-yl]ethanone;2-chloro-N-(1,1-dioxothiolan-3-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;1,1-dioxothiolan-3-amine;1-[4-[4-[[4-[(1,1-dioxothiolan-3-yl)amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;1-[4-[4-[[4-[(1,1-dioxothiolan-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;4-N-(1,1-dioxothiolan-3-yl)-2-N-(4-piperazin-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• SMILES: CC(=O)N1CCN(c2ccc(N)cc2)CC1.CC(=O)N1CCN(c2ccc(Nc3nc(NC4CCS(=O)(=O)C4)c4cc[nH]c4n3)cc2)CC1.CC(=O)N1CCN(c2ccc(Nc3nc(NC4CCS(=O)(=O)C4)c4ccn(S(=O)(=O)c5ccc(C)cc5)c4n3)cc2)CC1.Cc1ccc(S(=O)(=O)n2ccc3c(Cl)nc(Cl)nc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(NC4CCS(=O)(=O)C4)nc(Cl)nc32)cc1.NC1CCS(=O)(=O)C1.O=S1(=O)CCC(Nc2nc(Nc3ccc(N4CCNCC4)cc3)nc3[nH]ccc23)C1
• InChI: InChI=1S/C29H33N7O5S2.C22H27N7O3S.C20H25N7O2S.C17H17ClN4O4S2.C13H9Cl2N3O2S.C12H17N3O.C4H9NO2S/c1-20-3-9-25(10-4-20)43(40,41)36-13-11-26-27(30-23-12-18-42(38,39)19-23)32-29(33-28(26)36)31-22-5-7-24(8-6-22)35-16-14-34(15-17-35)21(2)37;1-15(30)28-9-11-29(12-10-28)18-4-2-16(3-5-18)25-22-26-20-19(6-8-23-20)21(27-22)24-17-7-13-33(31,32)14-17;28-30(29)12-6-15(13-30)23-19-17-5-7-22-18(17)25-20(26-19)24-14-1-3-16(4-2-14)27-10-8-21-9-11-27;1-11-2-4-13(5-3-11)28(25,26)22-8-6-14-15(20-17(18)21-16(14)22)19-12-7-9-27(23,24)10-12;1-8-2-4-9(5-3-8)21(19,20)18-7-6-10-11(14)16-13(15)17-12(10)18;1-10(16)14-6-8-15(9-7-14)12-4-2-11(13)3-5-12;5-4-1-2-8(6,7)3-4/h3-11,13,23H,12,14-19H2,1-2H3,(H2,30,31,32,33);2-6,8,17H,7,9-14H2,1H3,(H3,23,24,25,26,27);1-5,7,15,21H,6,8-13H2,(H3,22,23,24,25,26);2-6,8,12H,7,9-10H2,1H3,(H,19,20,21);2-7H,1H3;2-5H,6-9,13H2,1H3;4H,1-3,5H2
• InChIKey: BXZGGKWQBCQVND-UHFFFAOYSA-N
• XLogP: 12.25
• TPSA: 670.56 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 46
• Rotatable Bonds: 24
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2658.48
LogP ≤ 5	12.25
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-aminophenyl)piperazin-1-yl]ethanone;2-chloro-N-(1,1-dioxothiolan-3-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;1,1-dioxothiolan-3-amine;1-[4-[4-[[4-[(1,1-dioxothiolan-3-yl)amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;1-[4-[4-[[4-[(1,1-dioxothiolan-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;4-N-(1,1-dioxothiolan-3-yl)-2-N-(4-piperazin-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The IUPAC name of 1-[4-(4-aminophenyl)piperazin-1-yl]ethanone;2-chloro-N-(1,1-dioxothiolan-3-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;1,1-dioxothiolan-3-amine;1-[4-[4-[[4-[(1,1-dioxothiolan-3-yl)amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;1-[4-[4-[[4-[(1,1-dioxothiolan-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;4-N-(1,1-dioxothiolan-3-yl)-2-N-(4-piperazin-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 157497289) is 1-[4-(4-aminophenyl)piperazin-1-yl]ethanone;2-chloro-N-(1,1-dioxothiolan-3-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;1,1-dioxothiolan-3-amine;1-[4-[4-[[4-[(1,1-dioxothiolan-3-yl)amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;1-[4-[4-[[4-[(1,1-dioxothiolan-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;4-N-(1,1-dioxothiolan-3-yl)-2-N-(4-piperazin-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 1-[4-(4-aminophenyl)piperazin-1-yl]ethanone;2-chloro-N-(1,1-dioxothiolan-3-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;1,1-dioxothiolan-3-amine;1-[4-[4-[[4-[(1,1-dioxothiolan-3-yl)amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;1-[4-[4-[[4-[(1,1-dioxothiolan-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;4-N-(1,1-dioxothiolan-3-yl)-2-N-(4-piperazin-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The canonical SMILES for 1-[4-(4-aminophenyl)piperazin-1-yl]ethanone;2-chloro-N-(1,1-dioxothiolan-3-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;1,1-dioxothiolan-3-amine;1-[4-[4-[[4-[(1,1-dioxothiolan-3-yl)amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;1-[4-[4-[[4-[(1,1-dioxothiolan-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;4-N-(1,1-dioxothiolan-3-yl)-2-N-(4-piperazin-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is CC(=O)N1CCN(c2ccc(N)cc2)CC1.CC(=O)N1CCN(c2ccc(Nc3nc(NC4CCS(=O)(=O)C4)c4cc[nH]c4n3)cc2)CC1.CC(=O)N1CCN(c2ccc(Nc3nc(NC4CCS(=O)(=O)C4)c4ccn(S(=O)(=O)c5ccc(C)cc5)c4n3)cc2)CC1.Cc1ccc(S(=O)(=O)n2ccc3c(Cl)nc(Cl)nc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(NC4CCS(=O)(=O)C4)nc(Cl)nc32)cc1.NC1CCS(=O)(=O)C1.O=S1(=O)CCC(Nc2nc(Nc3ccc(N4CCNCC4)cc3)nc3[nH]ccc23)C1.

What is the InChIKey of 1-[4-(4-aminophenyl)piperazin-1-yl]ethanone;2-chloro-N-(1,1-dioxothiolan-3-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;1,1-dioxothiolan-3-amine;1-[4-[4-[[4-[(1,1-dioxothiolan-3-yl)amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;1-[4-[4-[[4-[(1,1-dioxothiolan-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;4-N-(1,1-dioxothiolan-3-yl)-2-N-(4-piperazin-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The InChIKey is BXZGGKWQBCQVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O5S2.C22H27N7O3S.C20H25N7O2S.C17H17ClN4O4S2.C13H9Cl2N3O2S.C12H17N3O.C4H9NO2S/c1-20-3-9-25(10-4-20)43(40,41)36-13-11-26-27(30-23-12-18-42(38,39)19-23)32-29(33-28(26)36)31-22-5-7-24(8-6-22)35-16-14-34(15-17-35)21(2)37;1-15(30)28-9-11-29(12-10-28)18-4-2-16(3-5-18)25-22-26-20-19(6-8-23-20)21(27-22)24-17-7-13-33(31,32)14-17;28-30(29)12-6-15(13-30)23-19-17-5-7-22-18(17)25-20(26-19)24-14-1-3-16(4-2-14)27-10-8-21-9-11-27;1-11-2-4-13(5-3-11)28(25,26)22-8-6-14-15(20-17(18)21-16(14)22)19-12-7-9-27(23,24)10-12;1-8-2-4-9(5-3-8)21(19,20)18-7-6-10-11(14)16-13(15)17-12(10)18;1-10(16)14-6-8-15(9-7-14)12-4-2-11(13)3-5-12;5-4-1-2-8(6,7)3-4/h3-11,13,23H,12,14-19H2,1-2H3,(H2,30,31,32,33);2-6,8,17H,7,9-14H2,1H3,(H3,23,24,25,26,27);1-5,7,15,21H,6,8-13H2,(H3,22,23,24,25,26);2-6,8,12H,7,9-10H2,1H3,(H,19,20,21);2-7H,1H3;2-5H,6-9,13H2,1H3;4H,1-3,5H2.

What are the key properties of 1-[4-(4-aminophenyl)piperazin-1-yl]ethanone;2-chloro-N-(1,1-dioxothiolan-3-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;1,1-dioxothiolan-3-amine;1-[4-[4-[[4-[(1,1-dioxothiolan-3-yl)amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;1-[4-[4-[[4-[(1,1-dioxothiolan-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;4-N-(1,1-dioxothiolan-3-yl)-2-N-(4-piperazin-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

1-[4-(4-aminophenyl)piperazin-1-yl]ethanone;2-chloro-N-(1,1-dioxothiolan-3-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;1,1-dioxothiolan-3-amine;1-[4-[4-[[4-[(1,1-dioxothiolan-3-yl)amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;1-[4-[4-[[4-[(1,1-dioxothiolan-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;4-N-(1,1-dioxothiolan-3-yl)-2-N-(4-piperazin-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 2658.48 g/mol, XLogP of 12.25, 24 rotatable bonds, 12 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-aminophenyl)piperazin-1-yl]ethanone;2-chloro-N-(1,1-dioxothiolan-3-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;1,1-dioxothiolan-3-amine;1-[4-[4-[[4-[(1,1-dioxothiolan-3-yl)amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;1-[4-[4-[[4-[(1,1-dioxothiolan-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;4-N-(1,1-dioxothiolan-3-yl)-2-N-(4-piperazin-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 157497289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).