6-[4-[3-(benzenesulfonyl)propylamino]phenyl]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-N-[(4-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine

C40H36FN7O4S — CID 170782353

About 6-[4-[3-(benzenesulfonyl)propylamino]phenyl]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-N-[(4-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine

6-[4-[3-(benzenesulfonyl)propylamino]phenyl]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-N-[(4-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine (PubChem CID 170782353) has the molecular formula C40H36FN7O4S and a molecular weight of 729.84 g/mol. Its IUPAC name is 6-[4-[3-(benzenesulfonyl)propylamino]phenyl]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-N-[(4-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-[4-[3-(benzenesulfonyl)propylamino]phenyl]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-N-[(4-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine
• PubChem CID: 170782353
• Molecular Formula: C40H36FN7O4S
• Molecular Weight: 729.84 g/mol
• Exact Mass: 729.25
• IUPAC Name: 6-[4-[3-(benzenesulfonyl)propylamino]phenyl]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-N-[(4-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine
• SMILES: COc1ccc(CNc2ncnc3cc(-c4ccc(NCCCS(=O)(=O)c5ccccc5)cc4)n(-c4ccc(Oc5nccc(C)n5)c(F)c4)c23)cc1
• InChI: InChI=1S/C40H36FN7O4S/c1-27-19-21-43-40(47-27)52-37-18-15-31(23-34(37)41)48-36(24-35-38(48)39(46-26-45-35)44-25-28-9-16-32(51-2)17-10-28)29-11-13-30(14-12-29)42-20-6-22-53(49,50)33-7-4-3-5-8-33/h3-5,7-19,21,23-24,26,42H,6,20,22,25H2,1-2H3,(H,44,45,46)
• InChIKey: GFZHUFOCZQTENN-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 133.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	729.84
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(benzenesulfonyl)propylamino]phenyl]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-N-[(4-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine?

The IUPAC name of 6-[4-[3-(benzenesulfonyl)propylamino]phenyl]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-N-[(4-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine (CID 170782353) is 6-[4-[3-(benzenesulfonyl)propylamino]phenyl]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-N-[(4-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine.

What is the SMILES notation for 6-[4-[3-(benzenesulfonyl)propylamino]phenyl]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-N-[(4-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine?

The canonical SMILES for 6-[4-[3-(benzenesulfonyl)propylamino]phenyl]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-N-[(4-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine is COc1ccc(CNc2ncnc3cc(-c4ccc(NCCCS(=O)(=O)c5ccccc5)cc4)n(-c4ccc(Oc5nccc(C)n5)c(F)c4)c23)cc1.

What is the InChIKey of 6-[4-[3-(benzenesulfonyl)propylamino]phenyl]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-N-[(4-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine?

The InChIKey is GFZHUFOCZQTENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36FN7O4S/c1-27-19-21-43-40(47-27)52-37-18-15-31(23-34(37)41)48-36(24-35-38(48)39(46-26-45-35)44-25-28-9-16-32(51-2)17-10-28)29-11-13-30(14-12-29)42-20-6-22-53(49,50)33-7-4-3-5-8-33/h3-5,7-19,21,23-24,26,42H,6,20,22,25H2,1-2H3,(H,44,45,46).

What are the key properties of 6-[4-[3-(benzenesulfonyl)propylamino]phenyl]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-N-[(4-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine?

6-[4-[3-(benzenesulfonyl)propylamino]phenyl]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-N-[(4-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine has a molecular weight of 729.84 g/mol, XLogP of 8.01, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-(benzenesulfonyl)propylamino]phenyl]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-N-[(4-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 170782353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).