tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 3-(propan-2-ylamino)piperidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propan-2-ylamino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-[propan-2-yl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-piperidin-3-yl-N-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine

C121H163Cl4N25O15S3 — CID 159226705

About tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 3-(propan-2-ylamino)piperidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propan-2-ylamino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-[propan-2-yl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-piperidin-3-yl-N-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine

tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 3-(propan-2-ylamino)piperidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propan-2-ylamino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-[propan-2-yl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-piperidin-3-yl-N-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 159226705) has the molecular formula C121H163Cl4N25O15S3 and a molecular weight of 2445.81 g/mol. Its IUPAC name is tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 3-(propan-2-ylamino)piperidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propan-2-ylamino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-[propan-2-yl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-piperidin-3-yl-N-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 3-(propan-2-ylamino)piperidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propan-2-ylamino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-[propan-2-yl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-piperidin-3-yl-N-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 159226705
• Molecular Formula: C121H163Cl4N25O15S3
• Molecular Weight: 2445.81 g/mol
• Exact Mass: 2442.07
• IUPAC Name: tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 3-(propan-2-ylamino)piperidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propan-2-ylamino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-[propan-2-yl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-piperidin-3-yl-N-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: CC(C)(C)OC(=O)N1CCCC(=O)C1.CC(C)N(c1ncnc2[nH]ccc12)C1CCCN(C(=O)CNc2cc(Cl)cc(Cl)c2)C1.CC(C)NC1CCCN(C(=O)OC(C)(C)C)C1.Cc1ccc(S(=O)(=O)n2ccc3c(N(C(C)C)C4CCCN(C(=O)CNc5cc(Cl)cc(Cl)c5)C4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N(C(C)C)C4CCCN(C(=O)OC(C)(C)C)C4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N(C(C)C)C4CCCNC4)ncnc32)cc1
• InChI: InChI=1S/C29H32Cl2N6O3S.C26H35N5O4S.C22H26Cl2N6O.C21H27N5O2S.C13H26N2O2.C10H17NO3/c1-19(2)37(24-5-4-11-35(17-24)27(38)16-32-23-14-21(30)13-22(31)15-23)29-26-10-12-36(28(26)33-18-34-29)41(39,40)25-8-6-20(3)7-9-25;1-18(2)31(20-8-7-14-29(16-20)25(32)35-26(4,5)6)24-22-13-15-30(23(22)27-17-28-24)36(33,34)21-11-9-19(3)10-12-21;1-14(2)30(22-19-5-6-25-21(19)27-13-28-22)18-4-3-7-29(12-18)20(31)11-26-17-9-15(23)8-16(24)10-17;1-15(2)26(17-5-4-11-22-13-17)21-19-10-12-25(20(19)23-14-24-21)29(27,28)18-8-6-16(3)7-9-18;1-10(2)14-11-7-6-8-15(9-11)12(16)17-13(3,4)5;1-10(2,3)14-9(13)11-6-4-5-8(12)7-11/h6-10,12-15,18-19,24,32H,4-5,11,16-17H2,1-3H3;9-13,15,17-18,20H,7-8,14,16H2,1-6H3;5-6,8-10,13-14,18,26H,3-4,7,11-12H2,1-2H3,(H,25,27,28);6-10,12,14-15,17,22H,4-5,11,13H2,1-3H3;10-11,14H,6-9H2,1-5H3;4-7H2,1-3H3
• InChIKey: KSJKZZOUNDSKPP-UHFFFAOYSA-N
• XLogP: 21.69
• TPSA: 443.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 34
• Rotatable Bonds: 26
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2445.81
LogP ≤ 5	21.69
H-Bond Donors ≤ 5	5
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 tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 3-(propan-2-ylamino)piperidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propan-2-ylamino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-[propan-2-yl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-piperidin-3-yl-N-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 3-(propan-2-ylamino)piperidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propan-2-ylamino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-[propan-2-yl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-piperidin-3-yl-N-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine (CID 159226705) is tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 3-(propan-2-ylamino)piperidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propan-2-ylamino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-[propan-2-yl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-piperidin-3-yl-N-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 3-(propan-2-ylamino)piperidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propan-2-ylamino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-[propan-2-yl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-piperidin-3-yl-N-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 3-(propan-2-ylamino)piperidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propan-2-ylamino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-[propan-2-yl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-piperidin-3-yl-N-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine is CC(C)(C)OC(=O)N1CCCC(=O)C1.CC(C)N(c1ncnc2[nH]ccc12)C1CCCN(C(=O)CNc2cc(Cl)cc(Cl)c2)C1.CC(C)NC1CCCN(C(=O)OC(C)(C)C)C1.Cc1ccc(S(=O)(=O)n2ccc3c(N(C(C)C)C4CCCN(C(=O)CNc5cc(Cl)cc(Cl)c5)C4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N(C(C)C)C4CCCN(C(=O)OC(C)(C)C)C4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N(C(C)C)C4CCCNC4)ncnc32)cc1.

What is the InChIKey of tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 3-(propan-2-ylamino)piperidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propan-2-ylamino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-[propan-2-yl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-piperidin-3-yl-N-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is KSJKZZOUNDSKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2N6O3S.C26H35N5O4S.C22H26Cl2N6O.C21H27N5O2S.C13H26N2O2.C10H17NO3/c1-19(2)37(24-5-4-11-35(17-24)27(38)16-32-23-14-21(30)13-22(31)15-23)29-26-10-12-36(28(26)33-18-34-29)41(39,40)25-8-6-20(3)7-9-25;1-18(2)31(20-8-7-14-29(16-20)25(32)35-26(4,5)6)24-22-13-15-30(23(22)27-17-28-24)36(33,34)21-11-9-19(3)10-12-21;1-14(2)30(22-19-5-6-25-21(19)27-13-28-22)18-4-3-7-29(12-18)20(31)11-26-17-9-15(23)8-16(24)10-17;1-15(2)26(17-5-4-11-22-13-17)21-19-10-12-25(20(19)23-14-24-21)29(27,28)18-8-6-16(3)7-9-18;1-10(2)14-11-7-6-8-15(9-11)12(16)17-13(3,4)5;1-10(2,3)14-9(13)11-6-4-5-8(12)7-11/h6-10,12-15,18-19,24,32H,4-5,11,16-17H2,1-3H3;9-13,15,17-18,20H,7-8,14,16H2,1-6H3;5-6,8-10,13-14,18,26H,3-4,7,11-12H2,1-2H3,(H,25,27,28);6-10,12,14-15,17,22H,4-5,11,13H2,1-3H3;10-11,14H,6-9H2,1-5H3;4-7H2,1-3H3.

What are the key properties of tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 3-(propan-2-ylamino)piperidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propan-2-ylamino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-[propan-2-yl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-piperidin-3-yl-N-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine?

tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 3-(propan-2-ylamino)piperidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propan-2-ylamino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-[propan-2-yl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-piperidin-3-yl-N-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 2445.81 g/mol, XLogP of 21.69, 26 rotatable bonds, 5 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 3-(propan-2-ylamino)piperidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propan-2-ylamino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-[propan-2-yl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-piperidin-3-yl-N-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 159226705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).