benzyl (3R)-3-[2-hydroxyethyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[(3R)-3-[2-hydroxyethyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[(3R)-3-[2-hydroxyethyl(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)-piperidin-3-yl]amino]ethanol

C97H110Cl4N22O14S3 — CID 157220974

About benzyl (3R)-3-[2-hydroxyethyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[(3R)-3-[2-hydroxyethyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[(3R)-3-[2-hydroxyethyl(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)-piperidin-3-yl]amino]ethanol

benzyl (3R)-3-[2-hydroxyethyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[(3R)-3-[2-hydroxyethyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[(3R)-3-[2-hydroxyethyl(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)-piperidin-3-yl]amino]ethanol (PubChem CID 157220974) has the molecular formula C97H110Cl4N22O14S3 and a molecular weight of 2046.10 g/mol. Its IUPAC name is benzyl (3R)-3-[2-hydroxyethyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[(3R)-3-[2-hydroxyethyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[(3R)-3-[2-hydroxyethyl(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)-piperidin-3-yl]amino]ethanol.

Molecular Properties

• Compound Name: benzyl (3R)-3-[2-hydroxyethyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[(3R)-3-[2-hydroxyethyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[(3R)-3-[2-hydroxyethyl(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)-piperidin-3-yl]amino]ethanol
• PubChem CID: 157220974
• Molecular Formula: C97H110Cl4N22O14S3
• Molecular Weight: 2046.10 g/mol
• Exact Mass: 2042.65
• IUPAC Name: benzyl (3R)-3-[2-hydroxyethyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[(3R)-3-[2-hydroxyethyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[(3R)-3-[2-hydroxyethyl(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)-piperidin-3-yl]amino]ethanol
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c(N(CCO)[C@@H]4CCCN(C(=O)CNc5cc(Cl)cc(Cl)c5)C4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N(CCO)[C@@H]4CCCN(C(=O)OCc5ccccc5)C4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N(CCO)[C@@H]4CCCNC4)ncnc32)cc1.O=C(CNc1cc(Cl)cc(Cl)c1)N1CCC[C@@H](N(CCO)c2ncnc3[nH]ccc23)C1
• InChI: InChI=1S/C28H30Cl2N6O4S.C28H31N5O5S.C21H24Cl2N6O2.C20H25N5O3S/c1-19-4-6-24(7-5-19)41(39,40)36-10-8-25-27(32-18-33-28(25)36)35(11-12-37)23-3-2-9-34(17-23)26(38)16-31-22-14-20(29)13-21(30)15-22;1-21-9-11-24(12-10-21)39(36,37)33-15-13-25-26(29-20-30-27(25)33)32(16-17-34)23-8-5-14-31(18-23)28(35)38-19-22-6-3-2-4-7-22;22-14-8-15(23)10-16(9-14)25-11-19(31)28-5-1-2-17(12-28)29(6-7-30)21-18-3-4-24-20(18)26-13-27-21;1-15-4-6-17(7-5-15)29(27,28)25-10-8-18-19(22-14-23-20(18)25)24(11-12-26)16-3-2-9-21-13-16/h4-8,10,13-15,18,23,31,37H,2-3,9,11-12,16-17H2,1H3;2-4,6-7,9-13,15,20,23,34H,5,8,14,16-19H2,1H3;3-4,8-10,13,17,25,30H,1-2,5-7,11-12H2,(H,24,26,27);4-8,10,14,16,21,26H,2-3,9,11-13H2,1H3/t2*23-;17-;16-/m1111/s1
• InChIKey: ASZHZSURBSMDGN-SQKBGDFCSA-N
• XLogP: 12.46
• TPSA: 436.25 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 32
• Rotatable Bonds: 30
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2046.10
LogP ≤ 5	12.46
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[2-hydroxyethyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[(3R)-3-[2-hydroxyethyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[(3R)-3-[2-hydroxyethyl(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)-piperidin-3-yl]amino]ethanol?

The IUPAC name of benzyl (3R)-3-[2-hydroxyethyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[(3R)-3-[2-hydroxyethyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[(3R)-3-[2-hydroxyethyl(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)-piperidin-3-yl]amino]ethanol (CID 157220974) is benzyl (3R)-3-[2-hydroxyethyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[(3R)-3-[2-hydroxyethyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[(3R)-3-[2-hydroxyethyl(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)-piperidin-3-yl]amino]ethanol.

What is the SMILES notation for benzyl (3R)-3-[2-hydroxyethyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[(3R)-3-[2-hydroxyethyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[(3R)-3-[2-hydroxyethyl(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)-piperidin-3-yl]amino]ethanol?

The canonical SMILES for benzyl (3R)-3-[2-hydroxyethyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[(3R)-3-[2-hydroxyethyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[(3R)-3-[2-hydroxyethyl(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)-piperidin-3-yl]amino]ethanol is Cc1ccc(S(=O)(=O)n2ccc3c(N(CCO)[C@@H]4CCCN(C(=O)CNc5cc(Cl)cc(Cl)c5)C4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N(CCO)[C@@H]4CCCN(C(=O)OCc5ccccc5)C4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N(CCO)[C@@H]4CCCNC4)ncnc32)cc1.O=C(CNc1cc(Cl)cc(Cl)c1)N1CCC[C@@H](N(CCO)c2ncnc3[nH]ccc23)C1.

What is the InChIKey of benzyl (3R)-3-[2-hydroxyethyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[(3R)-3-[2-hydroxyethyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[(3R)-3-[2-hydroxyethyl(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)-piperidin-3-yl]amino]ethanol?

The InChIKey is ASZHZSURBSMDGN-SQKBGDFCSA-N. The full InChI is InChI=1S/C28H30Cl2N6O4S.C28H31N5O5S.C21H24Cl2N6O2.C20H25N5O3S/c1-19-4-6-24(7-5-19)41(39,40)36-10-8-25-27(32-18-33-28(25)36)35(11-12-37)23-3-2-9-34(17-23)26(38)16-31-22-14-20(29)13-21(30)15-22;1-21-9-11-24(12-10-21)39(36,37)33-15-13-25-26(29-20-30-27(25)33)32(16-17-34)23-8-5-14-31(18-23)28(35)38-19-22-6-3-2-4-7-22;22-14-8-15(23)10-16(9-14)25-11-19(31)28-5-1-2-17(12-28)29(6-7-30)21-18-3-4-24-20(18)26-13-27-21;1-15-4-6-17(7-5-15)29(27,28)25-10-8-18-19(22-14-23-20(18)25)24(11-12-26)16-3-2-9-21-13-16/h4-8,10,13-15,18,23,31,37H,2-3,9,11-12,16-17H2,1H3;2-4,6-7,9-13,15,20,23,34H,5,8,14,16-19H2,1H3;3-4,8-10,13,17,25,30H,1-2,5-7,11-12H2,(H,24,26,27);4-8,10,14,16,21,26H,2-3,9,11-13H2,1H3/t2*23-;17-;16-/m1111/s1.

What are the key properties of benzyl (3R)-3-[2-hydroxyethyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[(3R)-3-[2-hydroxyethyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[(3R)-3-[2-hydroxyethyl(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)-piperidin-3-yl]amino]ethanol?

benzyl (3R)-3-[2-hydroxyethyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[(3R)-3-[2-hydroxyethyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[(3R)-3-[2-hydroxyethyl(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)-piperidin-3-yl]amino]ethanol has a molecular weight of 2046.10 g/mol, XLogP of 12.46, 30 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3R)-3-[2-hydroxyethyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[(3R)-3-[2-hydroxyethyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[(3R)-3-[2-hydroxyethyl(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)-piperidin-3-yl]amino]ethanol is sourced from PubChem (CID 157220974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).