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

C177H236Cl4N32O18S3 — CID 158672142

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

benzyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-piperidin-1-ylethyl)amino]piperidine-1-carboxylate;benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate;bis(benzyl 3-(3-piperidin-1-ylpropyl)piperidine-1-carboxylate);2-(3,5-dichloroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-piperidin-1-ylethyl)amino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-[2-piperidin-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-piperidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 158672142) has the molecular formula C177H236Cl4N32O18S3 and a molecular weight of 3338.05 g/mol. Its IUPAC name is benzyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-piperidin-1-ylethyl)amino]piperidine-1-carboxylate;benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate;bis(benzyl 3-(3-piperidin-1-ylpropyl)piperidine-1-carboxylate);2-(3,5-dichloroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-piperidin-1-ylethyl)amino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-[2-piperidin-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-piperidin-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-piperidin-1-ylethyl)amino]piperidine-1-carboxylate;benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate;bis(benzyl 3-(3-piperidin-1-ylpropyl)piperidine-1-carboxylate);2-(3,5-dichloroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-piperidin-1-ylethyl)amino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-[2-piperidin-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-piperidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 158672142
• Molecular Formula: C177H236Cl4N32O18S3
• Molecular Weight: 3338.05 g/mol
• Exact Mass: 3333.65
• IUPAC Name: benzyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-piperidin-1-ylethyl)amino]piperidine-1-carboxylate;benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate;bis(benzyl 3-(3-piperidin-1-ylpropyl)piperidine-1-carboxylate);2-(3,5-dichloroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-piperidin-1-ylethyl)amino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-[2-piperidin-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-piperidin-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(CCN4CCCCC4)C4CCCN(C(=O)CNc5cc(Cl)cc(Cl)c5)C4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N(CCN4CCCCC4)C4CCCN(C(=O)OCc5ccccc5)C4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N(CCN4CCCCC4)C4CCCNC4)ncnc32)cc1.O=C(CNc1cc(Cl)cc(Cl)c1)N1CCCC(N(CCN2CCCCC2)c2ncnc3[nH]ccc23)C1.O=C(OCc1ccccc1)N1CCCC(CCCN2CCCCC2)C1.O=C(OCc1ccccc1)N1CCCC(CCCN2CCCCC2)C1
• InChI: InChI=1S/C33H39Cl2N7O3S.C33H40N6O4S.C26H33Cl2N7O.C25H34N6O2S.2C21H32N2O2.C18H26N2O4/c1-24-7-9-29(10-8-24)46(44,45)42-15-11-30-32(37-23-38-33(30)42)41(17-16-39-12-3-2-4-13-39)28-6-5-14-40(22-28)31(43)21-36-27-19-25(34)18-26(35)20-27;1-26-12-14-29(15-13-26)44(41,42)39-20-16-30-31(34-25-35-32(30)39)38(22-21-36-17-6-3-7-18-36)28-11-8-19-37(23-28)33(40)43-24-27-9-4-2-5-10-27;27-19-13-20(28)15-21(14-19)30-16-24(36)34-10-4-5-22(17-34)35(12-11-33-8-2-1-3-9-33)26-23-6-7-29-25(23)31-18-32-26;1-20-7-9-22(10-8-20)34(32,33)31-15-11-23-24(27-19-28-25(23)31)30(21-6-5-12-26-18-21)17-16-29-13-3-2-4-14-29;2*24-21(25-18-20-9-3-1-4-10-20)23-16-8-12-19(17-23)11-7-15-22-13-5-2-6-14-22;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/h7-11,15,18-20,23,28,36H,2-6,12-14,16-17,21-22H2,1H3;2,4-5,9-10,12-16,20,25,28H,3,6-8,11,17-19,21-24H2,1H3;6-7,13-15,18,22,30H,1-5,8-12,16-17H2,(H,29,31,32);7-11,15,19,21,26H,2-6,12-14,16-18H2,1H3;2*1,3-4,9-10,19H,2,5-8,11-18H2;4-6,8-9,15H,7,10-13H2,1-3H3,(H,19,21)
• InChIKey: IEBQVJMITFBLDQ-UHFFFAOYSA-N
• XLogP: 30.35
• TPSA: 501.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 42
• Rotatable Bonds: 49
• Heavy Atoms: 234
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3338.05
LogP ≤ 5	30.35
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-piperidin-1-ylethyl)amino]piperidine-1-carboxylate;benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate;bis(benzyl 3-(3-piperidin-1-ylpropyl)piperidine-1-carboxylate);2-(3,5-dichloroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-piperidin-1-ylethyl)amino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-[2-piperidin-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-piperidin-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-piperidin-1-ylethyl)amino]piperidine-1-carboxylate;benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate;bis(benzyl 3-(3-piperidin-1-ylpropyl)piperidine-1-carboxylate);2-(3,5-dichloroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-piperidin-1-ylethyl)amino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-[2-piperidin-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-piperidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-4-amine (CID 158672142) is benzyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-piperidin-1-ylethyl)amino]piperidine-1-carboxylate;benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate;bis(benzyl 3-(3-piperidin-1-ylpropyl)piperidine-1-carboxylate);2-(3,5-dichloroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-piperidin-1-ylethyl)amino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-[2-piperidin-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-piperidin-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-piperidin-1-ylethyl)amino]piperidine-1-carboxylate;benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate;bis(benzyl 3-(3-piperidin-1-ylpropyl)piperidine-1-carboxylate);2-(3,5-dichloroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-piperidin-1-ylethyl)amino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-[2-piperidin-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-piperidin-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-piperidin-1-ylethyl)amino]piperidine-1-carboxylate;benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate;bis(benzyl 3-(3-piperidin-1-ylpropyl)piperidine-1-carboxylate);2-(3,5-dichloroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-piperidin-1-ylethyl)amino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-[2-piperidin-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-piperidin-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(CCN4CCCCC4)C4CCCN(C(=O)CNc5cc(Cl)cc(Cl)c5)C4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N(CCN4CCCCC4)C4CCCN(C(=O)OCc5ccccc5)C4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N(CCN4CCCCC4)C4CCCNC4)ncnc32)cc1.O=C(CNc1cc(Cl)cc(Cl)c1)N1CCCC(N(CCN2CCCCC2)c2ncnc3[nH]ccc23)C1.O=C(OCc1ccccc1)N1CCCC(CCCN2CCCCC2)C1.O=C(OCc1ccccc1)N1CCCC(CCCN2CCCCC2)C1.

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

The InChIKey is IEBQVJMITFBLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39Cl2N7O3S.C33H40N6O4S.C26H33Cl2N7O.C25H34N6O2S.2C21H32N2O2.C18H26N2O4/c1-24-7-9-29(10-8-24)46(44,45)42-15-11-30-32(37-23-38-33(30)42)41(17-16-39-12-3-2-4-13-39)28-6-5-14-40(22-28)31(43)21-36-27-19-25(34)18-26(35)20-27;1-26-12-14-29(15-13-26)44(41,42)39-20-16-30-31(34-25-35-32(30)39)38(22-21-36-17-6-3-7-18-36)28-11-8-19-37(23-28)33(40)43-24-27-9-4-2-5-10-27;27-19-13-20(28)15-21(14-19)30-16-24(36)34-10-4-5-22(17-34)35(12-11-33-8-2-1-3-9-33)26-23-6-7-29-25(23)31-18-32-26;1-20-7-9-22(10-8-20)34(32,33)31-15-11-23-24(27-19-28-25(23)31)30(21-6-5-12-26-18-21)17-16-29-13-3-2-4-14-29;2*24-21(25-18-20-9-3-1-4-10-20)23-16-8-12-19(17-23)11-7-15-22-13-5-2-6-14-22;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/h7-11,15,18-20,23,28,36H,2-6,12-14,16-17,21-22H2,1H3;2,4-5,9-10,12-16,20,25,28H,3,6-8,11,17-19,21-24H2,1H3;6-7,13-15,18,22,30H,1-5,8-12,16-17H2,(H,29,31,32);7-11,15,19,21,26H,2-6,12-14,16-18H2,1H3;2*1,3-4,9-10,19H,2,5-8,11-18H2;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-piperidin-1-ylethyl)amino]piperidine-1-carboxylate;benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate;bis(benzyl 3-(3-piperidin-1-ylpropyl)piperidine-1-carboxylate);2-(3,5-dichloroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-piperidin-1-ylethyl)amino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-[2-piperidin-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-piperidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-4-amine?

benzyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-piperidin-1-ylethyl)amino]piperidine-1-carboxylate;benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate;bis(benzyl 3-(3-piperidin-1-ylpropyl)piperidine-1-carboxylate);2-(3,5-dichloroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-piperidin-1-ylethyl)amino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-[2-piperidin-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-piperidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 3338.05 g/mol, XLogP of 30.35, 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-piperidin-1-ylethyl)amino]piperidine-1-carboxylate;benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate;bis(benzyl 3-(3-piperidin-1-ylpropyl)piperidine-1-carboxylate);2-(3,5-dichloroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-piperidin-1-ylethyl)amino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-[2-piperidin-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-piperidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 158672142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).