1-[2,6-difluoro-3-(propylsulfanylamino)phenyl]-5-[(4-fluorosulfonyloxyphenyl)methyl-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine

C28H25F3N6O3S2 — CID 178007312

IUPAC1-[2,6-difluoro-3-(propylsulfanylamino)phenyl]-5-[(4-fluorosulfonyloxyphenyl)methyl-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine
SMILESCCCSNc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)Cc4ccc(OS(=O)(=O)F)cc4)ccc32)c1F
InChIInChI=1S/C28H25F3N6O3S2/c1-3-12-41-35-23-9-8-22(29)28(26(23)30)37-16-21(19-13-32-17-33-14-19)27-24(37)10-11-25(34-27)36(2)15-18-4-6-20(7-5-18)40-42(31,38)39/h4-11,13-14,16-17,35H,3,12,15H2,1-2H3
InChIKeyQGWFREWZSAFNLY-UHFFFAOYSA-N
MW614.68 g/mol
LogP6.46
Rot. Bonds11

About 1-[2,6-difluoro-3-(propylsulfanylamino)phenyl]-5-[(4-fluorosulfonyloxyphenyl)methyl-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine

1-[2,6-difluoro-3-(propylsulfanylamino)phenyl]-5-[(4-fluorosulfonyloxyphenyl)methyl-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine (PubChem CID 178007312) has the molecular formula C28H25F3N6O3S2 and a molecular weight of 614.68 g/mol. Its IUPAC name is 1-[2,6-difluoro-3-(propylsulfanylamino)phenyl]-5-[(4-fluorosulfonyloxyphenyl)methyl-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name1-[2,6-difluoro-3-(propylsulfanylamino)phenyl]-5-[(4-fluorosulfonyloxyphenyl)methyl-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine
PubChem CID178007312
Molecular FormulaC28H25F3N6O3S2
Molecular Weight614.68 g/mol
Exact Mass614.14
IUPAC Name1-[2,6-difluoro-3-(propylsulfanylamino)phenyl]-5-[(4-fluorosulfonyloxyphenyl)methyl-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine
SMILESCCCSNc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)Cc4ccc(OS(=O)(=O)F)cc4)ccc32)c1F
InChIInChI=1S/C28H25F3N6O3S2/c1-3-12-41-35-23-9-8-22(29)28(26(23)30)37-16-21(19-13-32-17-33-14-19)27-24(37)10-11-25(34-27)36(2)15-18-4-6-20(7-5-18)40-42(31,38)39/h4-11,13-14,16-17,35H,3,12,15H2,1-2H3
InChIKeyQGWFREWZSAFNLY-UHFFFAOYSA-N
XLogP6.46
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.68
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

6-phenyl[5H]pyrrolo[2,3-b]pyrazine (aloisine) 31
CID 6538791
N-[2,4-difluoro-3-[7-(5-methoxy-3-pyridinyl)-2-[methyl-(1-methylpiperidin-4-yl)amino]pyrrolo[2,3-b]pyrazin-5-yl]phenyl]propane-1-sulfonamide
CID 60151523
N-[2,4-difluoro-3-[5-[4-(2-methoxyethyl)piperazin-1-yl]-3-(5-methoxy-3-pyridinyl)pyrrolo[3,2-b]pyridin-1-yl]phenyl]propane-1-sulfonamide
CID 60151524
N-[2,4-difluoro-3-[3-(5-methoxy-3-pyridinyl)-5-(4-methylpiperazin-1-yl)pyrrolo[3,2-b]pyridin-1-yl]phenyl]propane-1-sulfonamide
CID 60151525
N-[2,4-difluoro-3-[7-(5-methoxy-3-pyridinyl)-2-[methyl-(1-methylpiperidin-4-yl)amino]pyrrolo[3,2-d]pyrimidin-5-yl]phenyl]propane-1-sulfonamide
CID 60151663
N-(3-(3-(9H-purin-6-yl)pyridin-2-ylamino)-2,4-difluorophenyl)-2-(4-methoxyphenyl)cyclopropane-1-sulfonamide
CID 71570865
US10703755, Example 404
CID 132076836
US10703755, Example 342
CID 132076837
US11420970, Example 10
CID 156073226
US11420970, Example 61
CID 156073239
US11420970, Example 21
CID 156073244
US11420970, Example 20
CID 156073297

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-difluoro-3-(propylsulfanylamino)phenyl]-5-[(4-fluorosulfonyloxyphenyl)methyl-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine?
The IUPAC name of 1-[2,6-difluoro-3-(propylsulfanylamino)phenyl]-5-[(4-fluorosulfonyloxyphenyl)methyl-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine (CID 178007312) is 1-[2,6-difluoro-3-(propylsulfanylamino)phenyl]-5-[(4-fluorosulfonyloxyphenyl)methyl-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine.
What is the SMILES notation for 1-[2,6-difluoro-3-(propylsulfanylamino)phenyl]-5-[(4-fluorosulfonyloxyphenyl)methyl-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine?
The canonical SMILES for 1-[2,6-difluoro-3-(propylsulfanylamino)phenyl]-5-[(4-fluorosulfonyloxyphenyl)methyl-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine is CCCSNc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)Cc4ccc(OS(=O)(=O)F)cc4)ccc32)c1F.
What is the InChIKey of 1-[2,6-difluoro-3-(propylsulfanylamino)phenyl]-5-[(4-fluorosulfonyloxyphenyl)methyl-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine?
The InChIKey is QGWFREWZSAFNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N6O3S2/c1-3-12-41-35-23-9-8-22(29)28(26(23)30)37-16-21(19-13-32-17-33-14-19)27-24(37)10-11-25(34-27)36(2)15-18-4-6-20(7-5-18)40-42(31,38)39/h4-11,13-14,16-17,35H,3,12,15H2,1-2H3.
What are the key properties of 1-[2,6-difluoro-3-(propylsulfanylamino)phenyl]-5-[(4-fluorosulfonyloxyphenyl)methyl-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine?
1-[2,6-difluoro-3-(propylsulfanylamino)phenyl]-5-[(4-fluorosulfonyloxyphenyl)methyl-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine has a molecular weight of 614.68 g/mol, XLogP of 6.46, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-difluoro-3-(propylsulfanylamino)phenyl]-5-[(4-fluorosulfonyloxyphenyl)methyl-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine is sourced from PubChem (CID 178007312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).