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

C28H25F3N6O3S2 — CID 178007345

IUPAC1-[2,6-difluoro-3-(propylsulfanylamino)phenyl]-5-[(3-fluorosulfonyloxyphenyl)methyl-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine
SMILESCCCSNc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)Cc4cccc(OS(=O)(=O)F)c4)ccc32)c1F
InChIInChI=1S/C28H25F3N6O3S2/c1-3-11-41-35-23-8-7-22(29)28(26(23)30)37-16-21(19-13-32-17-33-14-19)27-24(37)9-10-25(34-27)36(2)15-18-5-4-6-20(12-18)40-42(31,38)39/h4-10,12-14,16-17,35H,3,11,15H2,1-2H3
InChIKeyQFCHJGXGWYCDPD-UHFFFAOYSA-N
MW614.68 g/mol
LogP6.46
Rot. Bonds11

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

1-[2,6-difluoro-3-(propylsulfanylamino)phenyl]-5-[(3-fluorosulfonyloxyphenyl)methyl-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine (PubChem CID 178007345) 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-[(3-fluorosulfonyloxyphenyl)methyl-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name1-[2,6-difluoro-3-(propylsulfanylamino)phenyl]-5-[(3-fluorosulfonyloxyphenyl)methyl-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine
PubChem CID178007345
Molecular FormulaC28H25F3N6O3S2
Molecular Weight614.68 g/mol
Exact Mass614.14
IUPAC Name1-[2,6-difluoro-3-(propylsulfanylamino)phenyl]-5-[(3-fluorosulfonyloxyphenyl)methyl-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine
SMILESCCCSNc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)Cc4cccc(OS(=O)(=O)F)c4)ccc32)c1F
InChIInChI=1S/C28H25F3N6O3S2/c1-3-11-41-35-23-8-7-22(29)28(26(23)30)37-16-21(19-13-32-17-33-14-19)27-24(37)9-10-25(34-27)36(2)15-18-5-4-6-20(12-18)40-42(31,38)39/h4-10,12-14,16-17,35H,3,11,15H2,1-2H3
InChIKeyQFCHJGXGWYCDPD-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

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-[3-(5-methoxy-3-pyridinyl)-5-(4-methylpiperazin-1-yl)pyrrolo[3,2-b]pyridin-1-yl]phenyl]propane-1-sulfonamide
CID 60151525
N-(3-(3-(9H-purin-6-yl)pyridin-2-ylamino)-2,4-difluorophenyl)-2-(4-methoxyphenyl)cyclopropane-1-sulfonamide
CID 71570865
US10703755, Example 342
CID 132076837
US11649237, Example 201
CID 137525122
N-[2,4-difluoro-3-[7-(5-methoxy-3-pyridinyl)-2-(4-methylpiperazin-1-yl)pyrrolo[3,2-d]pyrimidin-5-yl]phenyl]propane-1-sulfonamide
CID 60151527
N-[3-(5-amino-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl)-2,4-difluorophenyl]propane-1-sulfonamide
CID 146048120
9-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-[3-(trifluoromethoxy)phenyl]purin-6-amine
CID 117092239
3-[1-(3-Fluorophenyl)-2-(methylamino)imidazo[4,5-c]pyridin-6-yl]phenol
CID 132456905
[4-[[4-[[2-(4-Fluoroanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]phenyl] methanesulfonate
CID 10240254
4-(2-(6-(5-fluoropyridin-3-yl)-1-isopropyl-1H-imidazo[4,5-c]pyridin-4-ylamino)ethyl)phenol
CID 46214203
3-[3-[4-(1-Aminocyclobutyl)phenyl]-5-(2-fluoro-5-methoxyphenyl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 53261730

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-difluoro-3-(propylsulfanylamino)phenyl]-5-[(3-fluorosulfonyloxyphenyl)methyl-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine?
The IUPAC name of 1-[2,6-difluoro-3-(propylsulfanylamino)phenyl]-5-[(3-fluorosulfonyloxyphenyl)methyl-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine (CID 178007345) is 1-[2,6-difluoro-3-(propylsulfanylamino)phenyl]-5-[(3-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-[(3-fluorosulfonyloxyphenyl)methyl-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine?
The canonical SMILES for 1-[2,6-difluoro-3-(propylsulfanylamino)phenyl]-5-[(3-fluorosulfonyloxyphenyl)methyl-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine is CCCSNc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)Cc4cccc(OS(=O)(=O)F)c4)ccc32)c1F.
What is the InChIKey of 1-[2,6-difluoro-3-(propylsulfanylamino)phenyl]-5-[(3-fluorosulfonyloxyphenyl)methyl-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine?
The InChIKey is QFCHJGXGWYCDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N6O3S2/c1-3-11-41-35-23-8-7-22(29)28(26(23)30)37-16-21(19-13-32-17-33-14-19)27-24(37)9-10-25(34-27)36(2)15-18-5-4-6-20(12-18)40-42(31,38)39/h4-10,12-14,16-17,35H,3,11,15H2,1-2H3.
What are the key properties of 1-[2,6-difluoro-3-(propylsulfanylamino)phenyl]-5-[(3-fluorosulfonyloxyphenyl)methyl-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine?
1-[2,6-difluoro-3-(propylsulfanylamino)phenyl]-5-[(3-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-[(3-fluorosulfonyloxyphenyl)methyl-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine is sourced from PubChem (CID 178007345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).