4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;tert-butyl N-[(3R,4R)-1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-methoxypyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R,4R)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-methoxypyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R,4R)-4-methoxypyrrolidin-3-yl]-N-methylcarbamate

C78H96ClN21O13S2 — CID 158899418

About 4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;tert-butyl N-[(3R,4R)-1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-methoxypyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R,4R)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-methoxypyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R,4R)-4-methoxypyrrolidin-3-yl]-N-methylcarbamate

4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;tert-butyl N-[(3R,4R)-1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-methoxypyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R,4R)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-methoxypyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R,4R)-4-methoxypyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 158899418) has the molecular formula C78H96ClN21O13S2 and a molecular weight of 1635.35 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;tert-butyl N-[(3R,4R)-1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-methoxypyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R,4R)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-methoxypyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R,4R)-4-methoxypyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: 4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;tert-butyl N-[(3R,4R)-1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-methoxypyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R,4R)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-methoxypyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R,4R)-4-methoxypyrrolidin-3-yl]-N-methylcarbamate
• PubChem CID: 158899418
• Molecular Formula: C78H96ClN21O13S2
• Molecular Weight: 1635.35 g/mol
• Exact Mass: 1633.66
• IUPAC Name: 4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;tert-butyl N-[(3R,4R)-1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-methoxypyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R,4R)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-methoxypyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R,4R)-4-methoxypyrrolidin-3-yl]-N-methylcarbamate
• SMILES: CO[C@@H]1CN(c2ccnc3[nH]cc(-c4ccnc(N)n4)c23)C[C@H]1N(C)C(=O)OC(C)(C)C.CO[C@@H]1CN(c2ccnc3c2c(-c2ccnc(N)n2)cn3S(=O)(=O)c2ccccc2)C[C@H]1N(C)C(=O)OC(C)(C)C.CO[C@@H]1CNC[C@H]1N(C)C(=O)OC(C)(C)C.Nc1nccc(-c2cn(S(=O)(=O)c3ccccc3)c3nccc(Cl)c23)n1
• InChI: InChI=1S/C28H33N7O5S.C22H29N7O3.C17H12ClN5O2S.C11H22N2O3/c1-28(2,3)40-27(36)33(4)22-16-34(17-23(22)39-5)21-12-14-30-25-24(21)19(20-11-13-31-26(29)32-20)15-35(25)41(37,38)18-9-7-6-8-10-18;1-22(2,3)32-21(30)28(4)16-11-29(12-17(16)31-5)15-7-9-24-19-18(15)13(10-26-19)14-6-8-25-20(23)27-14;18-13-6-8-20-16-15(13)12(14-7-9-21-17(19)22-14)10-23(16)26(24,25)11-4-2-1-3-5-11;1-11(2,3)16-10(14)13(4)8-6-12-7-9(8)15-5/h6-15,22-23H,16-17H2,1-5H3,(H2,29,31,32);6-10,16-17H,11-12H2,1-5H3,(H,24,26)(H2,23,25,27);1-10H,(H2,19,21,22);8-9,12H,6-7H2,1-5H3/t22-,23-;16-,17-;;8-,9-/m11.1/s1
• InChIKey: JFFZUWLNFIDHFG-SNGSKZSJSA-N
• XLogP: 9.86
• TPSA: 422.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 30
• Rotatable Bonds: 15
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1635.35
LogP ≤ 5	9.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;tert-butyl N-[(3R,4R)-1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-methoxypyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R,4R)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-methoxypyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R,4R)-4-methoxypyrrolidin-3-yl]-N-methylcarbamate?

The IUPAC name of 4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;tert-butyl N-[(3R,4R)-1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-methoxypyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R,4R)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-methoxypyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R,4R)-4-methoxypyrrolidin-3-yl]-N-methylcarbamate (CID 158899418) is 4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;tert-butyl N-[(3R,4R)-1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-methoxypyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R,4R)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-methoxypyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R,4R)-4-methoxypyrrolidin-3-yl]-N-methylcarbamate.

What is the SMILES notation for 4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;tert-butyl N-[(3R,4R)-1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-methoxypyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R,4R)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-methoxypyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R,4R)-4-methoxypyrrolidin-3-yl]-N-methylcarbamate?

The canonical SMILES for 4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;tert-butyl N-[(3R,4R)-1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-methoxypyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R,4R)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-methoxypyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R,4R)-4-methoxypyrrolidin-3-yl]-N-methylcarbamate is CO[C@@H]1CN(c2ccnc3[nH]cc(-c4ccnc(N)n4)c23)C[C@H]1N(C)C(=O)OC(C)(C)C.CO[C@@H]1CN(c2ccnc3c2c(-c2ccnc(N)n2)cn3S(=O)(=O)c2ccccc2)C[C@H]1N(C)C(=O)OC(C)(C)C.CO[C@@H]1CNC[C@H]1N(C)C(=O)OC(C)(C)C.Nc1nccc(-c2cn(S(=O)(=O)c3ccccc3)c3nccc(Cl)c23)n1.

What is the InChIKey of 4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;tert-butyl N-[(3R,4R)-1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-methoxypyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R,4R)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-methoxypyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R,4R)-4-methoxypyrrolidin-3-yl]-N-methylcarbamate?

The InChIKey is JFFZUWLNFIDHFG-SNGSKZSJSA-N. The full InChI is InChI=1S/C28H33N7O5S.C22H29N7O3.C17H12ClN5O2S.C11H22N2O3/c1-28(2,3)40-27(36)33(4)22-16-34(17-23(22)39-5)21-12-14-30-25-24(21)19(20-11-13-31-26(29)32-20)15-35(25)41(37,38)18-9-7-6-8-10-18;1-22(2,3)32-21(30)28(4)16-11-29(12-17(16)31-5)15-7-9-24-19-18(15)13(10-26-19)14-6-8-25-20(23)27-14;18-13-6-8-20-16-15(13)12(14-7-9-21-17(19)22-14)10-23(16)26(24,25)11-4-2-1-3-5-11;1-11(2,3)16-10(14)13(4)8-6-12-7-9(8)15-5/h6-15,22-23H,16-17H2,1-5H3,(H2,29,31,32);6-10,16-17H,11-12H2,1-5H3,(H,24,26)(H2,23,25,27);1-10H,(H2,19,21,22);8-9,12H,6-7H2,1-5H3/t22-,23-;16-,17-;;8-,9-/m11.1/s1.

What are the key properties of 4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;tert-butyl N-[(3R,4R)-1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-methoxypyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R,4R)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-methoxypyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R,4R)-4-methoxypyrrolidin-3-yl]-N-methylcarbamate?

4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;tert-butyl N-[(3R,4R)-1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-methoxypyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R,4R)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-methoxypyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R,4R)-4-methoxypyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 1635.35 g/mol, XLogP of 9.86, 15 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;tert-butyl N-[(3R,4R)-1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-methoxypyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R,4R)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-methoxypyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R,4R)-4-methoxypyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 158899418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).