benzyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-pyrrolidin-1-ylethyl)amino]piperidine-1-carboxylate;benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate;bis(benzyl 3-(3-pyrrolidin-1-ylpropyl)piperidine-1-carboxylate);2-(3,5-dichloroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-pyrrolidin-1-ylethyl)amino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-[2-pyrrolidin-1-ylethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-piperidin-3-yl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-4-amine

C171H224Cl4N32O18S3 — CID 157145671

About benzyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-pyrrolidin-1-ylethyl)amino]piperidine-1-carboxylate;benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate;bis(benzyl 3-(3-pyrrolidin-1-ylpropyl)piperidine-1-carboxylate);2-(3,5-dichloroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-pyrrolidin-1-ylethyl)amino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-[2-pyrrolidin-1-ylethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-piperidin-3-yl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-4-amine

benzyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-pyrrolidin-1-ylethyl)amino]piperidine-1-carboxylate;benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate;bis(benzyl 3-(3-pyrrolidin-1-ylpropyl)piperidine-1-carboxylate);2-(3,5-dichloroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-pyrrolidin-1-ylethyl)amino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-[2-pyrrolidin-1-ylethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-piperidin-3-yl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 157145671) has the molecular formula C171H224Cl4N32O18S3 and a molecular weight of 3253.89 g/mol. Its IUPAC name is benzyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-pyrrolidin-1-ylethyl)amino]piperidine-1-carboxylate;benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate;bis(benzyl 3-(3-pyrrolidin-1-ylpropyl)piperidine-1-carboxylate);2-(3,5-dichloroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-pyrrolidin-1-ylethyl)amino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-[2-pyrrolidin-1-ylethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-piperidin-3-yl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: benzyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-pyrrolidin-1-ylethyl)amino]piperidine-1-carboxylate;benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate;bis(benzyl 3-(3-pyrrolidin-1-ylpropyl)piperidine-1-carboxylate);2-(3,5-dichloroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-pyrrolidin-1-ylethyl)amino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-[2-pyrrolidin-1-ylethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-piperidin-3-yl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 157145671
• Molecular Formula: C171H224Cl4N32O18S3
• Molecular Weight: 3253.89 g/mol
• Exact Mass: 3249.55
• IUPAC Name: benzyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-pyrrolidin-1-ylethyl)amino]piperidine-1-carboxylate;benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate;bis(benzyl 3-(3-pyrrolidin-1-ylpropyl)piperidine-1-carboxylate);2-(3,5-dichloroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-pyrrolidin-1-ylethyl)amino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-[2-pyrrolidin-1-ylethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-piperidin-3-yl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: CC(C)(C)OC(=O)NC1CCCN(C(=O)OCc2ccccc2)C1.Cc1ccc(S(=O)(=O)n2ccc3c(N(CCN4CCCC4)C4CCCN(C(=O)CNc5cc(Cl)cc(Cl)c5)C4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N(CCN4CCCC4)C4CCCN(C(=O)OCc5ccccc5)C4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N(CCN4CCCC4)C4CCCNC4)ncnc32)cc1.O=C(CNc1cc(Cl)cc(Cl)c1)N1CCCC(N(CCN2CCCC2)c2ncnc3[nH]ccc23)C1.O=C(OCc1ccccc1)N1CCCC(CCCN2CCCC2)C1.O=C(OCc1ccccc1)N1CCCC(CCCN2CCCC2)C1
• InChI: InChI=1S/C32H37Cl2N7O3S.C32H38N6O4S.C25H31Cl2N7O.C24H32N6O2S.2C20H30N2O2.C18H26N2O4/c1-23-6-8-28(9-7-23)45(43,44)41-14-10-29-31(36-22-37-32(29)41)40(16-15-38-11-2-3-12-38)27-5-4-13-39(21-27)30(42)20-35-26-18-24(33)17-25(34)19-26;1-25-11-13-28(14-12-25)43(40,41)38-19-15-29-30(33-24-34-31(29)38)37(21-20-35-16-5-6-17-35)27-10-7-18-36(22-27)32(39)42-23-26-8-3-2-4-9-26;26-18-12-19(27)14-20(13-18)29-15-23(35)33-9-3-4-21(16-33)34(11-10-32-7-1-2-8-32)25-22-5-6-28-24(22)30-17-31-25;1-19-6-8-21(9-7-19)33(31,32)30-14-10-22-23(26-18-27-24(22)30)29(20-5-4-11-25-17-20)16-15-28-12-2-3-13-28;2*23-20(24-17-19-8-2-1-3-9-19)22-15-7-11-18(16-22)10-6-14-21-12-4-5-13-21;1-18(2,3)24-16(21)19-15-10-7-11-20(12-15)17(22)23-13-14-8-5-4-6-9-14/h6-10,14,17-19,22,27,35H,2-5,11-13,15-16,20-21H2,1H3;2-4,8-9,11-15,19,24,27H,5-7,10,16-18,20-23H2,1H3;5-6,12-14,17,21,29H,1-4,7-11,15-16H2,(H,28,30,31);6-10,14,18,20,25H,2-5,11-13,15-17H2,1H3;2*1-3,8-9,18H,4-7,10-17H2;4-6,8-9,15H,7,10-13H2,1-3H3,(H,19,21)
• InChIKey: AKRFEJLGOVCICT-UHFFFAOYSA-N
• XLogP: 28.00
• TPSA: 501.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 42
• Rotatable Bonds: 49
• Heavy Atoms: 228
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3253.89
LogP ≤ 5	28.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-pyrrolidin-1-ylethyl)amino]piperidine-1-carboxylate;benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate;bis(benzyl 3-(3-pyrrolidin-1-ylpropyl)piperidine-1-carboxylate);2-(3,5-dichloroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-pyrrolidin-1-ylethyl)amino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-[2-pyrrolidin-1-ylethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-piperidin-3-yl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of benzyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-pyrrolidin-1-ylethyl)amino]piperidine-1-carboxylate;benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate;bis(benzyl 3-(3-pyrrolidin-1-ylpropyl)piperidine-1-carboxylate);2-(3,5-dichloroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-pyrrolidin-1-ylethyl)amino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-[2-pyrrolidin-1-ylethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-piperidin-3-yl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-4-amine (CID 157145671) is benzyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-pyrrolidin-1-ylethyl)amino]piperidine-1-carboxylate;benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate;bis(benzyl 3-(3-pyrrolidin-1-ylpropyl)piperidine-1-carboxylate);2-(3,5-dichloroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-pyrrolidin-1-ylethyl)amino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-[2-pyrrolidin-1-ylethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-piperidin-3-yl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for benzyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-pyrrolidin-1-ylethyl)amino]piperidine-1-carboxylate;benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate;bis(benzyl 3-(3-pyrrolidin-1-ylpropyl)piperidine-1-carboxylate);2-(3,5-dichloroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-pyrrolidin-1-ylethyl)amino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-[2-pyrrolidin-1-ylethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-piperidin-3-yl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for benzyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-pyrrolidin-1-ylethyl)amino]piperidine-1-carboxylate;benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate;bis(benzyl 3-(3-pyrrolidin-1-ylpropyl)piperidine-1-carboxylate);2-(3,5-dichloroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-pyrrolidin-1-ylethyl)amino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-[2-pyrrolidin-1-ylethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-piperidin-3-yl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-4-amine is CC(C)(C)OC(=O)NC1CCCN(C(=O)OCc2ccccc2)C1.Cc1ccc(S(=O)(=O)n2ccc3c(N(CCN4CCCC4)C4CCCN(C(=O)CNc5cc(Cl)cc(Cl)c5)C4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N(CCN4CCCC4)C4CCCN(C(=O)OCc5ccccc5)C4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N(CCN4CCCC4)C4CCCNC4)ncnc32)cc1.O=C(CNc1cc(Cl)cc(Cl)c1)N1CCCC(N(CCN2CCCC2)c2ncnc3[nH]ccc23)C1.O=C(OCc1ccccc1)N1CCCC(CCCN2CCCC2)C1.O=C(OCc1ccccc1)N1CCCC(CCCN2CCCC2)C1.

What is the InChIKey of benzyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-pyrrolidin-1-ylethyl)amino]piperidine-1-carboxylate;benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate;bis(benzyl 3-(3-pyrrolidin-1-ylpropyl)piperidine-1-carboxylate);2-(3,5-dichloroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-pyrrolidin-1-ylethyl)amino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-[2-pyrrolidin-1-ylethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-piperidin-3-yl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is AKRFEJLGOVCICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37Cl2N7O3S.C32H38N6O4S.C25H31Cl2N7O.C24H32N6O2S.2C20H30N2O2.C18H26N2O4/c1-23-6-8-28(9-7-23)45(43,44)41-14-10-29-31(36-22-37-32(29)41)40(16-15-38-11-2-3-12-38)27-5-4-13-39(21-27)30(42)20-35-26-18-24(33)17-25(34)19-26;1-25-11-13-28(14-12-25)43(40,41)38-19-15-29-30(33-24-34-31(29)38)37(21-20-35-16-5-6-17-35)27-10-7-18-36(22-27)32(39)42-23-26-8-3-2-4-9-26;26-18-12-19(27)14-20(13-18)29-15-23(35)33-9-3-4-21(16-33)34(11-10-32-7-1-2-8-32)25-22-5-6-28-24(22)30-17-31-25;1-19-6-8-21(9-7-19)33(31,32)30-14-10-22-23(26-18-27-24(22)30)29(20-5-4-11-25-17-20)16-15-28-12-2-3-13-28;2*23-20(24-17-19-8-2-1-3-9-19)22-15-7-11-18(16-22)10-6-14-21-12-4-5-13-21;1-18(2,3)24-16(21)19-15-10-7-11-20(12-15)17(22)23-13-14-8-5-4-6-9-14/h6-10,14,17-19,22,27,35H,2-5,11-13,15-16,20-21H2,1H3;2-4,8-9,11-15,19,24,27H,5-7,10,16-18,20-23H2,1H3;5-6,12-14,17,21,29H,1-4,7-11,15-16H2,(H,28,30,31);6-10,14,18,20,25H,2-5,11-13,15-17H2,1H3;2*1-3,8-9,18H,4-7,10-17H2;4-6,8-9,15H,7,10-13H2,1-3H3,(H,19,21).

What are the key properties of benzyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-pyrrolidin-1-ylethyl)amino]piperidine-1-carboxylate;benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate;bis(benzyl 3-(3-pyrrolidin-1-ylpropyl)piperidine-1-carboxylate);2-(3,5-dichloroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-pyrrolidin-1-ylethyl)amino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-[2-pyrrolidin-1-ylethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-piperidin-3-yl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-4-amine?

benzyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-pyrrolidin-1-ylethyl)amino]piperidine-1-carboxylate;benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate;bis(benzyl 3-(3-pyrrolidin-1-ylpropyl)piperidine-1-carboxylate);2-(3,5-dichloroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-pyrrolidin-1-ylethyl)amino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-[2-pyrrolidin-1-ylethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-piperidin-3-yl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 3253.89 g/mol, XLogP of 28.00, 49 rotatable bonds, 5 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-pyrrolidin-1-ylethyl)amino]piperidine-1-carboxylate;benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate;bis(benzyl 3-(3-pyrrolidin-1-ylpropyl)piperidine-1-carboxylate);2-(3,5-dichloroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-pyrrolidin-1-ylethyl)amino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-[2-pyrrolidin-1-ylethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-piperidin-3-yl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 157145671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).