benzyl (3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-morpholin-4-yl-2-oxoethyl)amino]piperidine-1-carboxylate;2-[[(3R)-1-[(3,5-dichloroanilino)methoxy]piperidin-3-yl]-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-morpholin-4-ylethanone;2-(3,5-dichloroanilino)-1-[(3R)-3-[(2-morpholin-4-yl-2-oxoethyl)-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]acetic acid;2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-[(3R)-piperidin-3-yl]amino]-1-morpholin-4-ylethanone

C140H159Cl4N31O24S4 — CID 159843506

About benzyl (3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-morpholin-4-yl-2-oxoethyl)amino]piperidine-1-carboxylate;2-[[(3R)-1-[(3,5-dichloroanilino)methoxy]piperidin-3-yl]-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-morpholin-4-ylethanone;2-(3,5-dichloroanilino)-1-[(3R)-3-[(2-morpholin-4-yl-2-oxoethyl)-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]acetic acid;2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-[(3R)-piperidin-3-yl]amino]-1-morpholin-4-ylethanone

benzyl (3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-morpholin-4-yl-2-oxoethyl)amino]piperidine-1-carboxylate;2-[[(3R)-1-[(3,5-dichloroanilino)methoxy]piperidin-3-yl]-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-morpholin-4-ylethanone;2-(3,5-dichloroanilino)-1-[(3R)-3-[(2-morpholin-4-yl-2-oxoethyl)-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]acetic acid;2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-[(3R)-piperidin-3-yl]amino]-1-morpholin-4-ylethanone (PubChem CID 159843506) has the molecular formula C140H159Cl4N31O24S4 and a molecular weight of 2930.08 g/mol. Its IUPAC name is benzyl (3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-morpholin-4-yl-2-oxoethyl)amino]piperidine-1-carboxylate;2-[[(3R)-1-[(3,5-dichloroanilino)methoxy]piperidin-3-yl]-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-morpholin-4-ylethanone;2-(3,5-dichloroanilino)-1-[(3R)-3-[(2-morpholin-4-yl-2-oxoethyl)-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]acetic acid;2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-[(3R)-piperidin-3-yl]amino]-1-morpholin-4-ylethanone.

Molecular Properties

• Compound Name: benzyl (3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-morpholin-4-yl-2-oxoethyl)amino]piperidine-1-carboxylate;2-[[(3R)-1-[(3,5-dichloroanilino)methoxy]piperidin-3-yl]-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-morpholin-4-ylethanone;2-(3,5-dichloroanilino)-1-[(3R)-3-[(2-morpholin-4-yl-2-oxoethyl)-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]acetic acid;2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-[(3R)-piperidin-3-yl]amino]-1-morpholin-4-ylethanone
• PubChem CID: 159843506
• Molecular Formula: C140H159Cl4N31O24S4
• Molecular Weight: 2930.08 g/mol
• Exact Mass: 2925.98
• IUPAC Name: benzyl (3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-morpholin-4-yl-2-oxoethyl)amino]piperidine-1-carboxylate;2-[[(3R)-1-[(3,5-dichloroanilino)methoxy]piperidin-3-yl]-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-morpholin-4-ylethanone;2-(3,5-dichloroanilino)-1-[(3R)-3-[(2-morpholin-4-yl-2-oxoethyl)-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]acetic acid;2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-[(3R)-piperidin-3-yl]amino]-1-morpholin-4-ylethanone
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c(N(CC(=O)N4CCOCC4)[C@@H]4CCCN(C(=O)OCc5ccccc5)C4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N(CC(=O)N4CCOCC4)[C@@H]4CCCN(OCNc5cc(Cl)cc(Cl)c5)C4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N(CC(=O)N4CCOCC4)[C@@H]4CCCNC4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N(CC(=O)O)[C@@H]4CCCN(C(=O)OCc5ccccc5)C4)ncnc32)cc1.O=C(CN(c1ncnc2[nH]ccc12)[C@@H]1CCCN(C(=O)CNc2cc(Cl)cc(Cl)c2)C1)N1CCOCC1
• InChI: InChI=1S/C32H36N6O6S.C31H35Cl2N7O5S.C28H29N5O6S.C25H29Cl2N7O3.C24H30N6O4S/c1-24-9-11-27(12-10-24)45(41,42)38-15-13-28-30(33-23-34-31(28)38)37(21-29(39)35-16-18-43-19-17-35)26-8-5-14-36(20-26)32(40)44-22-25-6-3-2-4-7-25;1-22-4-6-27(7-5-22)46(42,43)40-10-8-28-30(34-20-35-31(28)40)39(19-29(41)37-11-13-44-14-12-37)26-3-2-9-38(18-26)45-21-36-25-16-23(32)15-24(33)17-25;1-20-9-11-23(12-10-20)40(37,38)33-15-13-24-26(29-19-30-27(24)33)32(17-25(34)35)22-8-5-14-31(16-22)28(36)39-18-21-6-3-2-4-7-21;26-17-10-18(27)12-19(11-17)29-13-22(35)33-5-1-2-20(14-33)34(15-23(36)32-6-8-37-9-7-32)25-21-3-4-28-24(21)30-16-31-25;1-18-4-6-20(7-5-18)35(32,33)30-10-8-21-23(26-17-27-24(21)30)29(19-3-2-9-25-15-19)16-22(31)28-11-13-34-14-12-28/h2-4,6-7,9-13,15,23,26H,5,8,14,16-22H2,1H3;4-8,10,15-17,20,26,36H,2-3,9,11-14,18-19,21H2,1H3;2-4,6-7,9-13,15,19,22H,5,8,14,16-18H2,1H3,(H,34,35);3-4,10-12,16,20,29H,1-2,5-9,13-15H2,(H,28,30,31);4-8,10,17,19,25H,2-3,9,11-16H2,1H3/t2*26-;22-;20-;19-/m11111/s1
• InChIKey: NOZKNVKVJWXYKO-DIKRQNDOSA-N
• XLogP: 15.95
• TPSA: 600.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 46
• Rotatable Bonds: 39
• Heavy Atoms: 203
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2930.08
LogP ≤ 5	15.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-morpholin-4-yl-2-oxoethyl)amino]piperidine-1-carboxylate;2-[[(3R)-1-[(3,5-dichloroanilino)methoxy]piperidin-3-yl]-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-morpholin-4-ylethanone;2-(3,5-dichloroanilino)-1-[(3R)-3-[(2-morpholin-4-yl-2-oxoethyl)-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]acetic acid;2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-[(3R)-piperidin-3-yl]amino]-1-morpholin-4-ylethanone?

The IUPAC name of benzyl (3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-morpholin-4-yl-2-oxoethyl)amino]piperidine-1-carboxylate;2-[[(3R)-1-[(3,5-dichloroanilino)methoxy]piperidin-3-yl]-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-morpholin-4-ylethanone;2-(3,5-dichloroanilino)-1-[(3R)-3-[(2-morpholin-4-yl-2-oxoethyl)-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]acetic acid;2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-[(3R)-piperidin-3-yl]amino]-1-morpholin-4-ylethanone (CID 159843506) is benzyl (3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-morpholin-4-yl-2-oxoethyl)amino]piperidine-1-carboxylate;2-[[(3R)-1-[(3,5-dichloroanilino)methoxy]piperidin-3-yl]-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-morpholin-4-ylethanone;2-(3,5-dichloroanilino)-1-[(3R)-3-[(2-morpholin-4-yl-2-oxoethyl)-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]acetic acid;2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-[(3R)-piperidin-3-yl]amino]-1-morpholin-4-ylethanone.

What is the SMILES notation for benzyl (3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-morpholin-4-yl-2-oxoethyl)amino]piperidine-1-carboxylate;2-[[(3R)-1-[(3,5-dichloroanilino)methoxy]piperidin-3-yl]-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-morpholin-4-ylethanone;2-(3,5-dichloroanilino)-1-[(3R)-3-[(2-morpholin-4-yl-2-oxoethyl)-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]acetic acid;2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-[(3R)-piperidin-3-yl]amino]-1-morpholin-4-ylethanone?

The canonical SMILES for benzyl (3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-morpholin-4-yl-2-oxoethyl)amino]piperidine-1-carboxylate;2-[[(3R)-1-[(3,5-dichloroanilino)methoxy]piperidin-3-yl]-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-morpholin-4-ylethanone;2-(3,5-dichloroanilino)-1-[(3R)-3-[(2-morpholin-4-yl-2-oxoethyl)-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]acetic acid;2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-[(3R)-piperidin-3-yl]amino]-1-morpholin-4-ylethanone is Cc1ccc(S(=O)(=O)n2ccc3c(N(CC(=O)N4CCOCC4)[C@@H]4CCCN(C(=O)OCc5ccccc5)C4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N(CC(=O)N4CCOCC4)[C@@H]4CCCN(OCNc5cc(Cl)cc(Cl)c5)C4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N(CC(=O)N4CCOCC4)[C@@H]4CCCNC4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N(CC(=O)O)[C@@H]4CCCN(C(=O)OCc5ccccc5)C4)ncnc32)cc1.O=C(CN(c1ncnc2[nH]ccc12)[C@@H]1CCCN(C(=O)CNc2cc(Cl)cc(Cl)c2)C1)N1CCOCC1.

What is the InChIKey of benzyl (3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-morpholin-4-yl-2-oxoethyl)amino]piperidine-1-carboxylate;2-[[(3R)-1-[(3,5-dichloroanilino)methoxy]piperidin-3-yl]-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-morpholin-4-ylethanone;2-(3,5-dichloroanilino)-1-[(3R)-3-[(2-morpholin-4-yl-2-oxoethyl)-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]acetic acid;2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-[(3R)-piperidin-3-yl]amino]-1-morpholin-4-ylethanone?

The InChIKey is NOZKNVKVJWXYKO-DIKRQNDOSA-N. The full InChI is InChI=1S/C32H36N6O6S.C31H35Cl2N7O5S.C28H29N5O6S.C25H29Cl2N7O3.C24H30N6O4S/c1-24-9-11-27(12-10-24)45(41,42)38-15-13-28-30(33-23-34-31(28)38)37(21-29(39)35-16-18-43-19-17-35)26-8-5-14-36(20-26)32(40)44-22-25-6-3-2-4-7-25;1-22-4-6-27(7-5-22)46(42,43)40-10-8-28-30(34-20-35-31(28)40)39(19-29(41)37-11-13-44-14-12-37)26-3-2-9-38(18-26)45-21-36-25-16-23(32)15-24(33)17-25;1-20-9-11-23(12-10-20)40(37,38)33-15-13-24-26(29-19-30-27(24)33)32(17-25(34)35)22-8-5-14-31(16-22)28(36)39-18-21-6-3-2-4-7-21;26-17-10-18(27)12-19(11-17)29-13-22(35)33-5-1-2-20(14-33)34(15-23(36)32-6-8-37-9-7-32)25-21-3-4-28-24(21)30-16-31-25;1-18-4-6-20(7-5-18)35(32,33)30-10-8-21-23(26-17-27-24(21)30)29(19-3-2-9-25-15-19)16-22(31)28-11-13-34-14-12-28/h2-4,6-7,9-13,15,23,26H,5,8,14,16-22H2,1H3;4-8,10,15-17,20,26,36H,2-3,9,11-14,18-19,21H2,1H3;2-4,6-7,9-13,15,19,22H,5,8,14,16-18H2,1H3,(H,34,35);3-4,10-12,16,20,29H,1-2,5-9,13-15H2,(H,28,30,31);4-8,10,17,19,25H,2-3,9,11-16H2,1H3/t2*26-;22-;20-;19-/m11111/s1.

What are the key properties of benzyl (3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-morpholin-4-yl-2-oxoethyl)amino]piperidine-1-carboxylate;2-[[(3R)-1-[(3,5-dichloroanilino)methoxy]piperidin-3-yl]-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-morpholin-4-ylethanone;2-(3,5-dichloroanilino)-1-[(3R)-3-[(2-morpholin-4-yl-2-oxoethyl)-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]acetic acid;2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-[(3R)-piperidin-3-yl]amino]-1-morpholin-4-ylethanone?

benzyl (3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-morpholin-4-yl-2-oxoethyl)amino]piperidine-1-carboxylate;2-[[(3R)-1-[(3,5-dichloroanilino)methoxy]piperidin-3-yl]-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-morpholin-4-ylethanone;2-(3,5-dichloroanilino)-1-[(3R)-3-[(2-morpholin-4-yl-2-oxoethyl)-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]acetic acid;2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-[(3R)-piperidin-3-yl]amino]-1-morpholin-4-ylethanone has a molecular weight of 2930.08 g/mol, XLogP of 15.95, 39 rotatable bonds, 5 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-morpholin-4-yl-2-oxoethyl)amino]piperidine-1-carboxylate;2-[[(3R)-1-[(3,5-dichloroanilino)methoxy]piperidin-3-yl]-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-morpholin-4-ylethanone;2-(3,5-dichloroanilino)-1-[(3R)-3-[(2-morpholin-4-yl-2-oxoethyl)-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]acetic acid;2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-[(3R)-piperidin-3-yl]amino]-1-morpholin-4-ylethanone is sourced from PubChem (CID 159843506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).