7-(benzenesulfonyl)-5-iodo-4-methoxypyrrolo[2,3-d]pyrimidine;5-[[7-(benzenesulfonyl)-4-methoxypyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N-[(2-chlorophenyl)methyl]-6-fluoropyridin-2-amine;tert-butyl N-[5-[[7-(benzenesulfonyl)-4-methoxypyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-[(2-chlorophenyl)methyl]carbamate;tert-butyl N-[(2-chlorophenyl)methyl]-N-(6-fluoro-5-formyl-2-pyridinyl)carbamate;N-[(2-chlorophenyl)methyl]-6-fluoro-5-[(4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]pyridin-2-amine

C108H95Cl4F4IN20O16S3 — CID 158546751

About 7-(benzenesulfonyl)-5-iodo-4-methoxypyrrolo[2,3-d]pyrimidine;5-[[7-(benzenesulfonyl)-4-methoxypyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N-[(2-chlorophenyl)methyl]-6-fluoropyridin-2-amine;tert-butyl N-[5-[[7-(benzenesulfonyl)-4-methoxypyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-[(2-chlorophenyl)methyl]carbamate;tert-butyl N-[(2-chlorophenyl)methyl]-N-(6-fluoro-5-formyl-2-pyridinyl)carbamate;N-[(2-chlorophenyl)methyl]-6-fluoro-5-[(4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]pyridin-2-amine

7-(benzenesulfonyl)-5-iodo-4-methoxypyrrolo[2,3-d]pyrimidine;5-[[7-(benzenesulfonyl)-4-methoxypyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N-[(2-chlorophenyl)methyl]-6-fluoropyridin-2-amine;tert-butyl N-[5-[[7-(benzenesulfonyl)-4-methoxypyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-[(2-chlorophenyl)methyl]carbamate;tert-butyl N-[(2-chlorophenyl)methyl]-N-(6-fluoro-5-formyl-2-pyridinyl)carbamate;N-[(2-chlorophenyl)methyl]-6-fluoro-5-[(4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]pyridin-2-amine (PubChem CID 158546751) has the molecular formula C108H95Cl4F4IN20O16S3 and a molecular weight of 2369.98 g/mol. Its IUPAC name is 7-(benzenesulfonyl)-5-iodo-4-methoxypyrrolo[2,3-d]pyrimidine;5-[[7-(benzenesulfonyl)-4-methoxypyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N-[(2-chlorophenyl)methyl]-6-fluoropyridin-2-amine;tert-butyl N-[5-[[7-(benzenesulfonyl)-4-methoxypyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-[(2-chlorophenyl)methyl]carbamate;tert-butyl N-[(2-chlorophenyl)methyl]-N-(6-fluoro-5-formyl-2-pyridinyl)carbamate;N-[(2-chlorophenyl)methyl]-6-fluoro-5-[(4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]pyridin-2-amine.

Molecular Properties

• Compound Name: 7-(benzenesulfonyl)-5-iodo-4-methoxypyrrolo[2,3-d]pyrimidine;5-[[7-(benzenesulfonyl)-4-methoxypyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N-[(2-chlorophenyl)methyl]-6-fluoropyridin-2-amine;tert-butyl N-[5-[[7-(benzenesulfonyl)-4-methoxypyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-[(2-chlorophenyl)methyl]carbamate;tert-butyl N-[(2-chlorophenyl)methyl]-N-(6-fluoro-5-formyl-2-pyridinyl)carbamate;N-[(2-chlorophenyl)methyl]-6-fluoro-5-[(4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]pyridin-2-amine
• PubChem CID: 158546751
• Molecular Formula: C108H95Cl4F4IN20O16S3
• Molecular Weight: 2369.98 g/mol
• Exact Mass: 2366.41
• IUPAC Name: 7-(benzenesulfonyl)-5-iodo-4-methoxypyrrolo[2,3-d]pyrimidine;5-[[7-(benzenesulfonyl)-4-methoxypyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N-[(2-chlorophenyl)methyl]-6-fluoropyridin-2-amine;tert-butyl N-[5-[[7-(benzenesulfonyl)-4-methoxypyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-[(2-chlorophenyl)methyl]carbamate;tert-butyl N-[(2-chlorophenyl)methyl]-N-(6-fluoro-5-formyl-2-pyridinyl)carbamate;N-[(2-chlorophenyl)methyl]-6-fluoro-5-[(4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]pyridin-2-amine
• SMILES: CC(C)(C)OC(=O)N(Cc1ccccc1Cl)c1ccc(C=O)c(F)n1.COc1ncnc2[nH]cc(Cc3ccc(NCc4ccccc4Cl)nc3F)c12.COc1ncnc2c1c(C(O)c1ccc(N(Cc3ccccc3Cl)C(=O)OC(C)(C)C)nc1F)cn2S(=O)(=O)c1ccccc1.COc1ncnc2c1c(Cc1ccc(NCc3ccccc3Cl)nc1F)cn2S(=O)(=O)c1ccccc1.COc1ncnc2c1c(I)cn2S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C31H29ClFN5O6S.C26H21ClFN5O3S.C20H17ClFN5O.C18H18ClFN2O3.C13H10IN3O3S/c1-31(2,3)44-30(40)37(16-19-10-8-9-13-23(19)32)24-15-14-21(27(33)36-24)26(39)22-17-38(28-25(22)29(43-4)35-18-34-28)45(41,42)20-11-6-5-7-12-20;1-36-26-23-19(15-33(25(23)30-16-31-26)37(34,35)20-8-3-2-4-9-20)13-17-11-12-22(32-24(17)28)29-14-18-7-5-6-10-21(18)27;1-28-20-17-14(10-24-19(17)25-11-26-20)8-12-6-7-16(27-18(12)22)23-9-13-4-2-3-5-15(13)21;1-18(2,3)25-17(24)22(10-12-6-4-5-7-14(12)19)15-9-8-13(11-23)16(20)21-15;1-20-13-11-10(14)7-17(12(11)15-8-16-13)21(18,19)9-5-3-2-4-6-9/h5-15,17-18,26,39H,16H2,1-4H3;2-12,15-16H,13-14H2,1H3,(H,29,32);2-7,10-11H,8-9H2,1H3,(H,23,27)(H,24,25,26);4-9,11H,10H2,1-3H3;2-8H,1H3
• InChIKey: HPFAYVGWAVCFSY-UHFFFAOYSA-N
• XLogP: 22.22
• TPSA: 445.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 33
• Rotatable Bonds: 29
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2369.98
LogP ≤ 5	22.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(benzenesulfonyl)-5-iodo-4-methoxypyrrolo[2,3-d]pyrimidine;5-[[7-(benzenesulfonyl)-4-methoxypyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N-[(2-chlorophenyl)methyl]-6-fluoropyridin-2-amine;tert-butyl N-[5-[[7-(benzenesulfonyl)-4-methoxypyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-[(2-chlorophenyl)methyl]carbamate;tert-butyl N-[(2-chlorophenyl)methyl]-N-(6-fluoro-5-formyl-2-pyridinyl)carbamate;N-[(2-chlorophenyl)methyl]-6-fluoro-5-[(4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]pyridin-2-amine?

The IUPAC name of 7-(benzenesulfonyl)-5-iodo-4-methoxypyrrolo[2,3-d]pyrimidine;5-[[7-(benzenesulfonyl)-4-methoxypyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N-[(2-chlorophenyl)methyl]-6-fluoropyridin-2-amine;tert-butyl N-[5-[[7-(benzenesulfonyl)-4-methoxypyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-[(2-chlorophenyl)methyl]carbamate;tert-butyl N-[(2-chlorophenyl)methyl]-N-(6-fluoro-5-formyl-2-pyridinyl)carbamate;N-[(2-chlorophenyl)methyl]-6-fluoro-5-[(4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]pyridin-2-amine (CID 158546751) is 7-(benzenesulfonyl)-5-iodo-4-methoxypyrrolo[2,3-d]pyrimidine;5-[[7-(benzenesulfonyl)-4-methoxypyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N-[(2-chlorophenyl)methyl]-6-fluoropyridin-2-amine;tert-butyl N-[5-[[7-(benzenesulfonyl)-4-methoxypyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-[(2-chlorophenyl)methyl]carbamate;tert-butyl N-[(2-chlorophenyl)methyl]-N-(6-fluoro-5-formyl-2-pyridinyl)carbamate;N-[(2-chlorophenyl)methyl]-6-fluoro-5-[(4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]pyridin-2-amine.

What is the SMILES notation for 7-(benzenesulfonyl)-5-iodo-4-methoxypyrrolo[2,3-d]pyrimidine;5-[[7-(benzenesulfonyl)-4-methoxypyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N-[(2-chlorophenyl)methyl]-6-fluoropyridin-2-amine;tert-butyl N-[5-[[7-(benzenesulfonyl)-4-methoxypyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-[(2-chlorophenyl)methyl]carbamate;tert-butyl N-[(2-chlorophenyl)methyl]-N-(6-fluoro-5-formyl-2-pyridinyl)carbamate;N-[(2-chlorophenyl)methyl]-6-fluoro-5-[(4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]pyridin-2-amine?

The canonical SMILES for 7-(benzenesulfonyl)-5-iodo-4-methoxypyrrolo[2,3-d]pyrimidine;5-[[7-(benzenesulfonyl)-4-methoxypyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N-[(2-chlorophenyl)methyl]-6-fluoropyridin-2-amine;tert-butyl N-[5-[[7-(benzenesulfonyl)-4-methoxypyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-[(2-chlorophenyl)methyl]carbamate;tert-butyl N-[(2-chlorophenyl)methyl]-N-(6-fluoro-5-formyl-2-pyridinyl)carbamate;N-[(2-chlorophenyl)methyl]-6-fluoro-5-[(4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]pyridin-2-amine is CC(C)(C)OC(=O)N(Cc1ccccc1Cl)c1ccc(C=O)c(F)n1.COc1ncnc2[nH]cc(Cc3ccc(NCc4ccccc4Cl)nc3F)c12.COc1ncnc2c1c(C(O)c1ccc(N(Cc3ccccc3Cl)C(=O)OC(C)(C)C)nc1F)cn2S(=O)(=O)c1ccccc1.COc1ncnc2c1c(Cc1ccc(NCc3ccccc3Cl)nc1F)cn2S(=O)(=O)c1ccccc1.COc1ncnc2c1c(I)cn2S(=O)(=O)c1ccccc1.

What is the InChIKey of 7-(benzenesulfonyl)-5-iodo-4-methoxypyrrolo[2,3-d]pyrimidine;5-[[7-(benzenesulfonyl)-4-methoxypyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N-[(2-chlorophenyl)methyl]-6-fluoropyridin-2-amine;tert-butyl N-[5-[[7-(benzenesulfonyl)-4-methoxypyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-[(2-chlorophenyl)methyl]carbamate;tert-butyl N-[(2-chlorophenyl)methyl]-N-(6-fluoro-5-formyl-2-pyridinyl)carbamate;N-[(2-chlorophenyl)methyl]-6-fluoro-5-[(4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]pyridin-2-amine?

The InChIKey is HPFAYVGWAVCFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClFN5O6S.C26H21ClFN5O3S.C20H17ClFN5O.C18H18ClFN2O3.C13H10IN3O3S/c1-31(2,3)44-30(40)37(16-19-10-8-9-13-23(19)32)24-15-14-21(27(33)36-24)26(39)22-17-38(28-25(22)29(43-4)35-18-34-28)45(41,42)20-11-6-5-7-12-20;1-36-26-23-19(15-33(25(23)30-16-31-26)37(34,35)20-8-3-2-4-9-20)13-17-11-12-22(32-24(17)28)29-14-18-7-5-6-10-21(18)27;1-28-20-17-14(10-24-19(17)25-11-26-20)8-12-6-7-16(27-18(12)22)23-9-13-4-2-3-5-15(13)21;1-18(2,3)25-17(24)22(10-12-6-4-5-7-14(12)19)15-9-8-13(11-23)16(20)21-15;1-20-13-11-10(14)7-17(12(11)15-8-16-13)21(18,19)9-5-3-2-4-6-9/h5-15,17-18,26,39H,16H2,1-4H3;2-12,15-16H,13-14H2,1H3,(H,29,32);2-7,10-11H,8-9H2,1H3,(H,23,27)(H,24,25,26);4-9,11H,10H2,1-3H3;2-8H,1H3.

What are the key properties of 7-(benzenesulfonyl)-5-iodo-4-methoxypyrrolo[2,3-d]pyrimidine;5-[[7-(benzenesulfonyl)-4-methoxypyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N-[(2-chlorophenyl)methyl]-6-fluoropyridin-2-amine;tert-butyl N-[5-[[7-(benzenesulfonyl)-4-methoxypyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-[(2-chlorophenyl)methyl]carbamate;tert-butyl N-[(2-chlorophenyl)methyl]-N-(6-fluoro-5-formyl-2-pyridinyl)carbamate;N-[(2-chlorophenyl)methyl]-6-fluoro-5-[(4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]pyridin-2-amine?

7-(benzenesulfonyl)-5-iodo-4-methoxypyrrolo[2,3-d]pyrimidine;5-[[7-(benzenesulfonyl)-4-methoxypyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N-[(2-chlorophenyl)methyl]-6-fluoropyridin-2-amine;tert-butyl N-[5-[[7-(benzenesulfonyl)-4-methoxypyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-[(2-chlorophenyl)methyl]carbamate;tert-butyl N-[(2-chlorophenyl)methyl]-N-(6-fluoro-5-formyl-2-pyridinyl)carbamate;N-[(2-chlorophenyl)methyl]-6-fluoro-5-[(4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]pyridin-2-amine has a molecular weight of 2369.98 g/mol, XLogP of 22.22, 29 rotatable bonds, 4 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(benzenesulfonyl)-5-iodo-4-methoxypyrrolo[2,3-d]pyrimidine;5-[[7-(benzenesulfonyl)-4-methoxypyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N-[(2-chlorophenyl)methyl]-6-fluoropyridin-2-amine;tert-butyl N-[5-[[7-(benzenesulfonyl)-4-methoxypyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-[(2-chlorophenyl)methyl]carbamate;tert-butyl N-[(2-chlorophenyl)methyl]-N-(6-fluoro-5-formyl-2-pyridinyl)carbamate;N-[(2-chlorophenyl)methyl]-6-fluoro-5-[(4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]pyridin-2-amine is sourced from PubChem (CID 158546751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).