3-(benzenesulfonyl)-N-[6-[7-ethyl-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-[(4-methoxyphenyl)methylamino]pyrrolo[3,2-d]pyrimidin-6-yl]-5-methyl-3-pyridinyl]propanamide

C42H39FN8O5S — CID 170782526

About 3-(benzenesulfonyl)-N-[6-[7-ethyl-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-[(4-methoxyphenyl)methylamino]pyrrolo[3,2-d]pyrimidin-6-yl]-5-methyl-3-pyridinyl]propanamide

3-(benzenesulfonyl)-N-[6-[7-ethyl-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-[(4-methoxyphenyl)methylamino]pyrrolo[3,2-d]pyrimidin-6-yl]-5-methyl-3-pyridinyl]propanamide (PubChem CID 170782526) has the molecular formula C42H39FN8O5S and a molecular weight of 786.89 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-[6-[7-ethyl-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-[(4-methoxyphenyl)methylamino]pyrrolo[3,2-d]pyrimidin-6-yl]-5-methyl-3-pyridinyl]propanamide.

Molecular Properties

• Compound Name: 3-(benzenesulfonyl)-N-[6-[7-ethyl-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-[(4-methoxyphenyl)methylamino]pyrrolo[3,2-d]pyrimidin-6-yl]-5-methyl-3-pyridinyl]propanamide
• PubChem CID: 170782526
• Molecular Formula: C42H39FN8O5S
• Molecular Weight: 786.89 g/mol
• Exact Mass: 786.27
• IUPAC Name: 3-(benzenesulfonyl)-N-[6-[7-ethyl-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-[(4-methoxyphenyl)methylamino]pyrrolo[3,2-d]pyrimidin-6-yl]-5-methyl-3-pyridinyl]propanamide
• SMILES: CCc1c(-c2ncc(NC(=O)CCS(=O)(=O)c3ccccc3)cc2C)n(-c2ccc(Oc3nccc(C)n3)c(F)c2)c2c(NCc3ccc(OC)cc3)ncnc12
• InChI: InChI=1S/C42H39FN8O5S/c1-5-33-38-40(41(48-25-47-38)46-23-28-11-14-31(55-4)15-12-28)51(30-13-16-35(34(43)22-30)56-42-44-19-17-27(3)49-42)39(33)37-26(2)21-29(24-45-37)50-36(52)18-20-57(53,54)32-9-7-6-8-10-32/h6-17,19,21-22,24-25H,5,18,20,23H2,1-4H3,(H,50,52)(H,46,47,48)
• InChIKey: UHNQCHVWTMYQLM-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 163.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	786.89
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-[6-[7-ethyl-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-[(4-methoxyphenyl)methylamino]pyrrolo[3,2-d]pyrimidin-6-yl]-5-methyl-3-pyridinyl]propanamide?

The IUPAC name of 3-(benzenesulfonyl)-N-[6-[7-ethyl-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-[(4-methoxyphenyl)methylamino]pyrrolo[3,2-d]pyrimidin-6-yl]-5-methyl-3-pyridinyl]propanamide (CID 170782526) is 3-(benzenesulfonyl)-N-[6-[7-ethyl-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-[(4-methoxyphenyl)methylamino]pyrrolo[3,2-d]pyrimidin-6-yl]-5-methyl-3-pyridinyl]propanamide.

What is the SMILES notation for 3-(benzenesulfonyl)-N-[6-[7-ethyl-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-[(4-methoxyphenyl)methylamino]pyrrolo[3,2-d]pyrimidin-6-yl]-5-methyl-3-pyridinyl]propanamide?

The canonical SMILES for 3-(benzenesulfonyl)-N-[6-[7-ethyl-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-[(4-methoxyphenyl)methylamino]pyrrolo[3,2-d]pyrimidin-6-yl]-5-methyl-3-pyridinyl]propanamide is CCc1c(-c2ncc(NC(=O)CCS(=O)(=O)c3ccccc3)cc2C)n(-c2ccc(Oc3nccc(C)n3)c(F)c2)c2c(NCc3ccc(OC)cc3)ncnc12.

What is the InChIKey of 3-(benzenesulfonyl)-N-[6-[7-ethyl-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-[(4-methoxyphenyl)methylamino]pyrrolo[3,2-d]pyrimidin-6-yl]-5-methyl-3-pyridinyl]propanamide?

The InChIKey is UHNQCHVWTMYQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39FN8O5S/c1-5-33-38-40(41(48-25-47-38)46-23-28-11-14-31(55-4)15-12-28)51(30-13-16-35(34(43)22-30)56-42-44-19-17-27(3)49-42)39(33)37-26(2)21-29(24-45-37)50-36(52)18-20-57(53,54)32-9-7-6-8-10-32/h6-17,19,21-22,24-25H,5,18,20,23H2,1-4H3,(H,50,52)(H,46,47,48).

What are the key properties of 3-(benzenesulfonyl)-N-[6-[7-ethyl-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-[(4-methoxyphenyl)methylamino]pyrrolo[3,2-d]pyrimidin-6-yl]-5-methyl-3-pyridinyl]propanamide?

3-(benzenesulfonyl)-N-[6-[7-ethyl-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-[(4-methoxyphenyl)methylamino]pyrrolo[3,2-d]pyrimidin-6-yl]-5-methyl-3-pyridinyl]propanamide has a molecular weight of 786.89 g/mol, XLogP of 7.81, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(benzenesulfonyl)-N-[6-[7-ethyl-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-[(4-methoxyphenyl)methylamino]pyrrolo[3,2-d]pyrimidin-6-yl]-5-methyl-3-pyridinyl]propanamide is sourced from PubChem (CID 170782526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).