1-[4-[4-[[4-[4-(aminomethyl)piperidin-1-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;4-[4-(aminomethyl)piperidin-1-yl]-N-(4-piperazin-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;1-[4-[4-[[4-[4-(aminomethyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;1-[4-(4-aminophenyl)piperazin-1-yl]ethanone;tert-butyl N-[[1-[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]methyl]carbamate;tert-butyl N-(piperidin-4-ylmethyl)carbamate;2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine

C137H178Cl3N37O13S3 — CID 157094459

About 1-[4-[4-[[4-[4-(aminomethyl)piperidin-1-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;4-[4-(aminomethyl)piperidin-1-yl]-N-(4-piperazin-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;1-[4-[4-[[4-[4-(aminomethyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;1-[4-(4-aminophenyl)piperazin-1-yl]ethanone;tert-butyl N-[[1-[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]methyl]carbamate;tert-butyl N-(piperidin-4-ylmethyl)carbamate;2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine

1-[4-[4-[[4-[4-(aminomethyl)piperidin-1-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;4-[4-(aminomethyl)piperidin-1-yl]-N-(4-piperazin-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;1-[4-[4-[[4-[4-(aminomethyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;1-[4-(4-aminophenyl)piperazin-1-yl]ethanone;tert-butyl N-[[1-[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]methyl]carbamate;tert-butyl N-(piperidin-4-ylmethyl)carbamate;2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine (PubChem CID 157094459) has the molecular formula C137H178Cl3N37O13S3 and a molecular weight of 2753.74 g/mol. Its IUPAC name is 1-[4-[4-[[4-[4-(aminomethyl)piperidin-1-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;4-[4-(aminomethyl)piperidin-1-yl]-N-(4-piperazin-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;1-[4-[4-[[4-[4-(aminomethyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;1-[4-(4-aminophenyl)piperazin-1-yl]ethanone;tert-butyl N-[[1-[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]methyl]carbamate;tert-butyl N-(piperidin-4-ylmethyl)carbamate;2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 1-[4-[4-[[4-[4-(aminomethyl)piperidin-1-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;4-[4-(aminomethyl)piperidin-1-yl]-N-(4-piperazin-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;1-[4-[4-[[4-[4-(aminomethyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;1-[4-(4-aminophenyl)piperazin-1-yl]ethanone;tert-butyl N-[[1-[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]methyl]carbamate;tert-butyl N-(piperidin-4-ylmethyl)carbamate;2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine
• PubChem CID: 157094459
• Molecular Formula: C137H178Cl3N37O13S3
• Molecular Weight: 2753.74 g/mol
• Exact Mass: 2750.26
• IUPAC Name: 1-[4-[4-[[4-[4-(aminomethyl)piperidin-1-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;4-[4-(aminomethyl)piperidin-1-yl]-N-(4-piperazin-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;1-[4-[4-[[4-[4-(aminomethyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;1-[4-(4-aminophenyl)piperazin-1-yl]ethanone;tert-butyl N-[[1-[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]methyl]carbamate;tert-butyl N-(piperidin-4-ylmethyl)carbamate;2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine
• SMILES: CC(=O)N1CCN(c2ccc(N)cc2)CC1.CC(=O)N1CCN(c2ccc(Nc3nc(N4CCC(CN)CC4)c4cc[nH]c4n3)cc2)CC1.CC(=O)N1CCN(c2ccc(Nc3nc(N4CCC(CN)CC4)c4ccn(S(=O)(=O)c5ccc(C)cc5)c4n3)cc2)CC1.CC(C)(C)OC(=O)NCC1CCNCC1.Cc1ccc(S(=O)(=O)n2ccc3c(Cl)nc(Cl)nc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N4CCC(CNC(=O)OC(C)(C)C)CC4)nc(Cl)nc32)cc1.NCC1CCN(c2nc(Nc3ccc(N4CCNCC4)cc3)nc3[nH]ccc23)CC1
• InChI: InChI=1S/C31H38N8O3S.C24H30ClN5O4S.C24H32N8O.C22H30N8.C13H9Cl2N3O2S.C12H17N3O.C11H22N2O2/c1-22-3-9-27(10-4-22)43(41,42)39-16-13-28-29(38-14-11-24(21-32)12-15-38)34-31(35-30(28)39)33-25-5-7-26(8-6-25)37-19-17-36(18-20-37)23(2)40;1-16-5-7-18(8-6-16)35(32,33)30-14-11-19-20(27-22(25)28-21(19)30)29-12-9-17(10-13-29)15-26-23(31)34-24(2,3)4;1-17(33)30-12-14-31(15-13-30)20-4-2-19(3-5-20)27-24-28-22-21(6-9-26-22)23(29-24)32-10-7-18(16-25)8-11-32;23-15-16-6-11-30(12-7-16)21-19-5-8-25-20(19)27-22(28-21)26-17-1-3-18(4-2-17)29-13-9-24-10-14-29;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;1-11(2,3)15-10(14)13-8-9-4-6-12-7-5-9/h3-10,13,16,24H,11-12,14-15,17-21,32H2,1-2H3,(H,33,34,35);5-8,11,14,17H,9-10,12-13,15H2,1-4H3,(H,26,31);2-6,9,18H,7-8,10-16,25H2,1H3,(H2,26,27,28,29);1-5,8,16,24H,6-7,9-15,23H2,(H2,25,26,27,28);2-7H,1H3;2-5H,6-9,13H2,1H3;9,12H,4-8H2,1-3H3,(H,13,14)
• InChIKey: AFAVMASQLJEABZ-UHFFFAOYSA-N
• XLogP: 18.50
• TPSA: 605.43 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 43
• Rotatable Bonds: 27
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2753.74
LogP ≤ 5	18.50
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	43

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-[[4-[4-(aminomethyl)piperidin-1-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;4-[4-(aminomethyl)piperidin-1-yl]-N-(4-piperazin-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;1-[4-[4-[[4-[4-(aminomethyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;1-[4-(4-aminophenyl)piperazin-1-yl]ethanone;tert-butyl N-[[1-[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]methyl]carbamate;tert-butyl N-(piperidin-4-ylmethyl)carbamate;2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine?

The IUPAC name of 1-[4-[4-[[4-[4-(aminomethyl)piperidin-1-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;4-[4-(aminomethyl)piperidin-1-yl]-N-(4-piperazin-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;1-[4-[4-[[4-[4-(aminomethyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;1-[4-(4-aminophenyl)piperazin-1-yl]ethanone;tert-butyl N-[[1-[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]methyl]carbamate;tert-butyl N-(piperidin-4-ylmethyl)carbamate;2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine (CID 157094459) is 1-[4-[4-[[4-[4-(aminomethyl)piperidin-1-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;4-[4-(aminomethyl)piperidin-1-yl]-N-(4-piperazin-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;1-[4-[4-[[4-[4-(aminomethyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;1-[4-(4-aminophenyl)piperazin-1-yl]ethanone;tert-butyl N-[[1-[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]methyl]carbamate;tert-butyl N-(piperidin-4-ylmethyl)carbamate;2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine.

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

The canonical SMILES for 1-[4-[4-[[4-[4-(aminomethyl)piperidin-1-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;4-[4-(aminomethyl)piperidin-1-yl]-N-(4-piperazin-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;1-[4-[4-[[4-[4-(aminomethyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;1-[4-(4-aminophenyl)piperazin-1-yl]ethanone;tert-butyl N-[[1-[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]methyl]carbamate;tert-butyl N-(piperidin-4-ylmethyl)carbamate;2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine is CC(=O)N1CCN(c2ccc(N)cc2)CC1.CC(=O)N1CCN(c2ccc(Nc3nc(N4CCC(CN)CC4)c4cc[nH]c4n3)cc2)CC1.CC(=O)N1CCN(c2ccc(Nc3nc(N4CCC(CN)CC4)c4ccn(S(=O)(=O)c5ccc(C)cc5)c4n3)cc2)CC1.CC(C)(C)OC(=O)NCC1CCNCC1.Cc1ccc(S(=O)(=O)n2ccc3c(Cl)nc(Cl)nc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N4CCC(CNC(=O)OC(C)(C)C)CC4)nc(Cl)nc32)cc1.NCC1CCN(c2nc(Nc3ccc(N4CCNCC4)cc3)nc3[nH]ccc23)CC1.

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

The InChIKey is AFAVMASQLJEABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N8O3S.C24H30ClN5O4S.C24H32N8O.C22H30N8.C13H9Cl2N3O2S.C12H17N3O.C11H22N2O2/c1-22-3-9-27(10-4-22)43(41,42)39-16-13-28-29(38-14-11-24(21-32)12-15-38)34-31(35-30(28)39)33-25-5-7-26(8-6-25)37-19-17-36(18-20-37)23(2)40;1-16-5-7-18(8-6-16)35(32,33)30-14-11-19-20(27-22(25)28-21(19)30)29-12-9-17(10-13-29)15-26-23(31)34-24(2,3)4;1-17(33)30-12-14-31(15-13-30)20-4-2-19(3-5-20)27-24-28-22-21(6-9-26-22)23(29-24)32-10-7-18(16-25)8-11-32;23-15-16-6-11-30(12-7-16)21-19-5-8-25-20(19)27-22(28-21)26-17-1-3-18(4-2-17)29-13-9-24-10-14-29;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;1-11(2,3)15-10(14)13-8-9-4-6-12-7-5-9/h3-10,13,16,24H,11-12,14-15,17-21,32H2,1-2H3,(H,33,34,35);5-8,11,14,17H,9-10,12-13,15H2,1-4H3,(H,26,31);2-6,9,18H,7-8,10-16,25H2,1H3,(H2,26,27,28,29);1-5,8,16,24H,6-7,9-15,23H2,(H2,25,26,27,28);2-7H,1H3;2-5H,6-9,13H2,1H3;9,12H,4-8H2,1-3H3,(H,13,14).

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

1-[4-[4-[[4-[4-(aminomethyl)piperidin-1-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;4-[4-(aminomethyl)piperidin-1-yl]-N-(4-piperazin-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;1-[4-[4-[[4-[4-(aminomethyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;1-[4-(4-aminophenyl)piperazin-1-yl]ethanone;tert-butyl N-[[1-[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]methyl]carbamate;tert-butyl N-(piperidin-4-ylmethyl)carbamate;2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine has a molecular weight of 2753.74 g/mol, XLogP of 18.50, 27 rotatable bonds, 13 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[4-[4-(aminomethyl)piperidin-1-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;4-[4-(aminomethyl)piperidin-1-yl]-N-(4-piperazin-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;1-[4-[4-[[4-[4-(aminomethyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;1-[4-(4-aminophenyl)piperazin-1-yl]ethanone;tert-butyl N-[[1-[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]methyl]carbamate;tert-butyl N-(piperidin-4-ylmethyl)carbamate;2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 157094459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).