benzyl (3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propylamino]piperidine-1-carboxylate;tert-butyl (3S)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-(propylamino)piperidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propylamino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[(3S)-3-[propyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;methane;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]-N-propylpyrrolo[2,3-d]pyrimidin-4-amine

C125H168Cl4N26O14S3 — CID 158104295

About benzyl (3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propylamino]piperidine-1-carboxylate;tert-butyl (3S)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-(propylamino)piperidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propylamino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[(3S)-3-[propyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;methane;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]-N-propylpyrrolo[2,3-d]pyrimidin-4-amine

benzyl (3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propylamino]piperidine-1-carboxylate;tert-butyl (3S)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-(propylamino)piperidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propylamino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[(3S)-3-[propyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;methane;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]-N-propylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 158104295) has the molecular formula C125H168Cl4N26O14S3 and a molecular weight of 2496.90 g/mol. Its IUPAC name is benzyl (3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propylamino]piperidine-1-carboxylate;tert-butyl (3S)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-(propylamino)piperidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propylamino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[(3S)-3-[propyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;methane;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]-N-propylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: benzyl (3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propylamino]piperidine-1-carboxylate;tert-butyl (3S)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-(propylamino)piperidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propylamino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[(3S)-3-[propyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;methane;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]-N-propylpyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 158104295
• Molecular Formula: C125H168Cl4N26O14S3
• Molecular Weight: 2496.90 g/mol
• Exact Mass: 2493.11
• IUPAC Name: benzyl (3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propylamino]piperidine-1-carboxylate;tert-butyl (3S)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-(propylamino)piperidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propylamino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[(3S)-3-[propyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;methane;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]-N-propylpyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: C.CC(C)(C)OC(=O)N1CCC[C@H](N)C1.CCCN(c1ncnc2[nH]ccc12)[C@H]1CCCN(C(=O)CNc2cc(Cl)cc(Cl)c2)C1.CCCN(c1ncnc2c1ccn2S(=O)(=O)c1ccc(C)cc1)[C@H]1CCCN(C(=O)CNc2cc(Cl)cc(Cl)c2)C1.CCCN(c1ncnc2c1ccn2S(=O)(=O)c1ccc(C)cc1)[C@H]1CCCN(C(=O)OCc2ccccc2)C1.CCCN(c1ncnc2c1ccn2S(=O)(=O)c1ccc(C)cc1)[C@H]1CCCNC1.CCCN[C@H]1CCCN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C29H32Cl2N6O3S.C29H33N5O4S.C22H26Cl2N6O.C21H27N5O2S.C13H26N2O2.C10H20N2O2.CH4/c1-3-11-36(24-5-4-12-35(18-24)27(38)17-32-23-15-21(30)14-22(31)16-23)28-26-10-13-37(29(26)34-19-33-28)41(39,40)25-8-6-20(2)7-9-25;1-3-16-33(24-10-7-17-32(19-24)29(35)38-20-23-8-5-4-6-9-23)27-26-15-18-34(28(26)31-21-30-27)39(36,37)25-13-11-22(2)12-14-25;1-2-7-30(22-19-5-6-25-21(19)27-14-28-22)18-4-3-8-29(13-18)20(31)12-26-17-10-15(23)9-16(24)11-17;1-3-12-25(17-5-4-11-22-14-17)20-19-10-13-26(21(19)24-15-23-20)29(27,28)18-8-6-16(2)7-9-18;1-5-8-14-11-7-6-9-15(10-11)12(16)17-13(2,3)4;1-10(2,3)14-9(13)12-6-4-5-8(11)7-12;/h6-10,13-16,19,24,32H,3-5,11-12,17-18H2,1-2H3;4-6,8-9,11-15,18,21,24H,3,7,10,16-17,19-20H2,1-2H3;5-6,9-11,14,18,26H,2-4,7-8,12-13H2,1H3,(H,25,27,28);6-10,13,15,17,22H,3-5,11-12,14H2,1-2H3;11,14H,5-10H2,1-4H3;8H,4-7,11H2,1-3H3;1H4/t2*24-;18-;17-;11-;8-;/m000000./s1
• InChIKey: FPQKHNRXRDEPLQ-HRQZOUCASA-N
• XLogP: 22.49
• TPSA: 452.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 34
• Rotatable Bonds: 33
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2496.90
LogP ≤ 5	22.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propylamino]piperidine-1-carboxylate;tert-butyl (3S)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-(propylamino)piperidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propylamino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[(3S)-3-[propyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;methane;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]-N-propylpyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of benzyl (3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propylamino]piperidine-1-carboxylate;tert-butyl (3S)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-(propylamino)piperidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propylamino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[(3S)-3-[propyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;methane;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]-N-propylpyrrolo[2,3-d]pyrimidin-4-amine (CID 158104295) is benzyl (3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propylamino]piperidine-1-carboxylate;tert-butyl (3S)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-(propylamino)piperidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propylamino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[(3S)-3-[propyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;methane;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]-N-propylpyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for benzyl (3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propylamino]piperidine-1-carboxylate;tert-butyl (3S)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-(propylamino)piperidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propylamino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[(3S)-3-[propyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;methane;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]-N-propylpyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for benzyl (3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propylamino]piperidine-1-carboxylate;tert-butyl (3S)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-(propylamino)piperidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propylamino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[(3S)-3-[propyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;methane;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]-N-propylpyrrolo[2,3-d]pyrimidin-4-amine is C.CC(C)(C)OC(=O)N1CCC[C@H](N)C1.CCCN(c1ncnc2[nH]ccc12)[C@H]1CCCN(C(=O)CNc2cc(Cl)cc(Cl)c2)C1.CCCN(c1ncnc2c1ccn2S(=O)(=O)c1ccc(C)cc1)[C@H]1CCCN(C(=O)CNc2cc(Cl)cc(Cl)c2)C1.CCCN(c1ncnc2c1ccn2S(=O)(=O)c1ccc(C)cc1)[C@H]1CCCN(C(=O)OCc2ccccc2)C1.CCCN(c1ncnc2c1ccn2S(=O)(=O)c1ccc(C)cc1)[C@H]1CCCNC1.CCCN[C@H]1CCCN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of benzyl (3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propylamino]piperidine-1-carboxylate;tert-butyl (3S)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-(propylamino)piperidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propylamino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[(3S)-3-[propyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;methane;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]-N-propylpyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is FPQKHNRXRDEPLQ-HRQZOUCASA-N. The full InChI is InChI=1S/C29H32Cl2N6O3S.C29H33N5O4S.C22H26Cl2N6O.C21H27N5O2S.C13H26N2O2.C10H20N2O2.CH4/c1-3-11-36(24-5-4-12-35(18-24)27(38)17-32-23-15-21(30)14-22(31)16-23)28-26-10-13-37(29(26)34-19-33-28)41(39,40)25-8-6-20(2)7-9-25;1-3-16-33(24-10-7-17-32(19-24)29(35)38-20-23-8-5-4-6-9-23)27-26-15-18-34(28(26)31-21-30-27)39(36,37)25-13-11-22(2)12-14-25;1-2-7-30(22-19-5-6-25-21(19)27-14-28-22)18-4-3-8-29(13-18)20(31)12-26-17-10-15(23)9-16(24)11-17;1-3-12-25(17-5-4-11-22-14-17)20-19-10-13-26(21(19)24-15-23-20)29(27,28)18-8-6-16(2)7-9-18;1-5-8-14-11-7-6-9-15(10-11)12(16)17-13(2,3)4;1-10(2,3)14-9(13)12-6-4-5-8(11)7-12;/h6-10,13-16,19,24,32H,3-5,11-12,17-18H2,1-2H3;4-6,8-9,11-15,18,21,24H,3,7,10,16-17,19-20H2,1-2H3;5-6,9-11,14,18,26H,2-4,7-8,12-13H2,1H3,(H,25,27,28);6-10,13,15,17,22H,3-5,11-12,14H2,1-2H3;11,14H,5-10H2,1-4H3;8H,4-7,11H2,1-3H3;1H4/t2*24-;18-;17-;11-;8-;/m000000./s1.

What are the key properties of benzyl (3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propylamino]piperidine-1-carboxylate;tert-butyl (3S)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-(propylamino)piperidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propylamino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[(3S)-3-[propyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;methane;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]-N-propylpyrrolo[2,3-d]pyrimidin-4-amine?

benzyl (3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propylamino]piperidine-1-carboxylate;tert-butyl (3S)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-(propylamino)piperidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propylamino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[(3S)-3-[propyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;methane;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]-N-propylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 2496.90 g/mol, XLogP of 22.49, 33 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propylamino]piperidine-1-carboxylate;tert-butyl (3S)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-(propylamino)piperidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propylamino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[(3S)-3-[propyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;methane;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]-N-propylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 158104295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).