[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]-[2-fluoro-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methanone;tert-butyl N-[5-[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidine-5-carbonyl]-6-fluoro-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)carbamate;tert-butyl N-[5-[[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)carbamate;(4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[2-fluoro-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methanone

C112H98F4N24O18S3 — CID 162047231

About [7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]-[2-fluoro-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methanone;tert-butyl N-[5-[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidine-5-carbonyl]-6-fluoro-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)carbamate;tert-butyl N-[5-[[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)carbamate;(4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[2-fluoro-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methanone

[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]-[2-fluoro-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methanone;tert-butyl N-[5-[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidine-5-carbonyl]-6-fluoro-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)carbamate;tert-butyl N-[5-[[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)carbamate;(4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[2-fluoro-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methanone (PubChem CID 162047231) has the molecular formula C112H98F4N24O18S3 and a molecular weight of 2240.36 g/mol. Its IUPAC name is [7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]-[2-fluoro-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methanone;tert-butyl N-[5-[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidine-5-carbonyl]-6-fluoro-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)carbamate;tert-butyl N-[5-[[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)carbamate;(4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[2-fluoro-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methanone.

Molecular Properties

• Compound Name: [7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]-[2-fluoro-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methanone;tert-butyl N-[5-[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidine-5-carbonyl]-6-fluoro-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)carbamate;tert-butyl N-[5-[[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)carbamate;(4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[2-fluoro-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methanone
• PubChem CID: 162047231
• Molecular Formula: C112H98F4N24O18S3
• Molecular Weight: 2240.36 g/mol
• Exact Mass: 2238.66
• IUPAC Name: [7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]-[2-fluoro-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methanone;tert-butyl N-[5-[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidine-5-carbonyl]-6-fluoro-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)carbamate;tert-butyl N-[5-[[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)carbamate;(4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[2-fluoro-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methanone
• SMILES: COc1ccc(N(C(=O)OC(C)(C)C)c2ccc(C(=O)c3cn(S(=O)(=O)c4ccccc4)c4ncnc(C5CC5)c34)c(F)n2)cn1.COc1ccc(N(C(=O)OC(C)(C)C)c2ccc(C(O)c3cn(S(=O)(=O)c4ccccc4)c4ncnc(C5CC5)c34)c(F)n2)cn1.COc1ccc(Nc2ccc(C(=O)c3c[nH]c4ncnc(C5CC5)c34)c(F)n2)cn1.COc1ccc(Nc2ccc(C(=O)c3cn(S(=O)(=O)c4ccccc4)c4ncnc(C5CC5)c34)c(F)n2)cn1
• InChI: InChI=1S/C32H31FN6O6S.C32H29FN6O6S.C27H21FN6O4S.C21H17FN6O2/c2*1-32(2,3)45-31(41)39(20-12-15-25(44-4)34-16-20)24-14-13-22(29(33)37-24)28(40)23-17-38(46(42,43)21-8-6-5-7-9-21)30-26(23)27(19-10-11-19)35-18-36-30;1-38-22-12-9-17(13-29-22)32-21-11-10-19(26(28)33-21)25(35)20-14-34(39(36,37)18-5-3-2-4-6-18)27-23(20)24(16-7-8-16)30-15-31-27;1-30-16-7-4-12(8-23-16)27-15-6-5-13(20(22)28-15)19(29)14-9-24-21-17(14)18(11-2-3-11)25-10-26-21/h5-9,12-19,28,40H,10-11H2,1-4H3;5-9,12-19H,10-11H2,1-4H3;2-6,9-16H,7-8H2,1H3,(H,32,33);4-11H,2-3H2,1H3,(H,27,28)(H,24,25,26)
• InChIKey: YYBCDIRJELDORE-UHFFFAOYSA-N
• XLogP: 19.63
• TPSA: 530.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 39
• Rotatable Bonds: 30
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2240.36
LogP ≤ 5	19.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]-[2-fluoro-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methanone;tert-butyl N-[5-[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidine-5-carbonyl]-6-fluoro-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)carbamate;tert-butyl N-[5-[[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)carbamate;(4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[2-fluoro-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methanone?

The IUPAC name of [7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]-[2-fluoro-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methanone;tert-butyl N-[5-[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidine-5-carbonyl]-6-fluoro-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)carbamate;tert-butyl N-[5-[[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)carbamate;(4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[2-fluoro-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methanone (CID 162047231) is [7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]-[2-fluoro-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methanone;tert-butyl N-[5-[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidine-5-carbonyl]-6-fluoro-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)carbamate;tert-butyl N-[5-[[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)carbamate;(4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[2-fluoro-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methanone.

What is the SMILES notation for [7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]-[2-fluoro-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methanone;tert-butyl N-[5-[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidine-5-carbonyl]-6-fluoro-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)carbamate;tert-butyl N-[5-[[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)carbamate;(4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[2-fluoro-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methanone?

The canonical SMILES for [7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]-[2-fluoro-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methanone;tert-butyl N-[5-[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidine-5-carbonyl]-6-fluoro-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)carbamate;tert-butyl N-[5-[[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)carbamate;(4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[2-fluoro-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methanone is COc1ccc(N(C(=O)OC(C)(C)C)c2ccc(C(=O)c3cn(S(=O)(=O)c4ccccc4)c4ncnc(C5CC5)c34)c(F)n2)cn1.COc1ccc(N(C(=O)OC(C)(C)C)c2ccc(C(O)c3cn(S(=O)(=O)c4ccccc4)c4ncnc(C5CC5)c34)c(F)n2)cn1.COc1ccc(Nc2ccc(C(=O)c3c[nH]c4ncnc(C5CC5)c34)c(F)n2)cn1.COc1ccc(Nc2ccc(C(=O)c3cn(S(=O)(=O)c4ccccc4)c4ncnc(C5CC5)c34)c(F)n2)cn1.

What is the InChIKey of [7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]-[2-fluoro-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methanone;tert-butyl N-[5-[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidine-5-carbonyl]-6-fluoro-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)carbamate;tert-butyl N-[5-[[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)carbamate;(4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[2-fluoro-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methanone?

The InChIKey is YYBCDIRJELDORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN6O6S.C32H29FN6O6S.C27H21FN6O4S.C21H17FN6O2/c2*1-32(2,3)45-31(41)39(20-12-15-25(44-4)34-16-20)24-14-13-22(29(33)37-24)28(40)23-17-38(46(42,43)21-8-6-5-7-9-21)30-26(23)27(19-10-11-19)35-18-36-30;1-38-22-12-9-17(13-29-22)32-21-11-10-19(26(28)33-21)25(35)20-14-34(39(36,37)18-5-3-2-4-6-18)27-23(20)24(16-7-8-16)30-15-31-27;1-30-16-7-4-12(8-23-16)27-15-6-5-13(20(22)28-15)19(29)14-9-24-21-17(14)18(11-2-3-11)25-10-26-21/h5-9,12-19,28,40H,10-11H2,1-4H3;5-9,12-19H,10-11H2,1-4H3;2-6,9-16H,7-8H2,1H3,(H,32,33);4-11H,2-3H2,1H3,(H,27,28)(H,24,25,26).

What are the key properties of [7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]-[2-fluoro-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methanone;tert-butyl N-[5-[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidine-5-carbonyl]-6-fluoro-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)carbamate;tert-butyl N-[5-[[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)carbamate;(4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[2-fluoro-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methanone?

[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]-[2-fluoro-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methanone;tert-butyl N-[5-[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidine-5-carbonyl]-6-fluoro-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)carbamate;tert-butyl N-[5-[[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)carbamate;(4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[2-fluoro-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methanone has a molecular weight of 2240.36 g/mol, XLogP of 19.63, 30 rotatable bonds, 4 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for [7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]-[2-fluoro-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methanone;tert-butyl N-[5-[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidine-5-carbonyl]-6-fluoro-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)carbamate;tert-butyl N-[5-[[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)carbamate;(4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[2-fluoro-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methanone is sourced from PubChem (CID 162047231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).