1-[2,6-difluoro-3-(propylsulfanylamino)phenyl]-5-(3-fluorosulfonyloxy-N-methylanilino)-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine;1-[2,6-difluoro-3-(propylsulfanylamino)phenyl]-5-(4-fluorosulfonyloxy-N-methylanilino)-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine

C54H46F6N12O6S4 — CID 178007298

IUPAC1-[2,6-difluoro-3-(propylsulfanylamino)phenyl]-5-(3-fluorosulfonyloxy-N-methylanilino)-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine;1-[2,6-difluoro-3-(propylsulfanylamino)phenyl]-5-(4-fluorosulfonyloxy-N-methylanilino)-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine
SMILESCCCSNc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)c4ccc(OS(=O)(=O)F)cc4)ccc32)c1F.CCCSNc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)c4cccc(OS(=O)(=O)F)c4)ccc32)c1F
InChIInChI=1S/2C27H23F3N6O3S2/c1-3-12-40-34-22-9-8-21(28)27(25(22)29)36-15-20(17-13-31-16-32-14-17)26-23(36)10-11-24(33-26)35(2)18-4-6-19(7-5-18)39-41(30,37)38;1-3-11-40-34-22-8-7-21(28)27(25(22)29)36-15-20(17-13-31-16-32-14-17)26-23(36)9-10-24(33-26)35(2)18-5-4-6-19(12-18)39-41(30,37)38/h4-11,13-16,34H,3,12H2,1-2H3;4-10,12-16,34H,3,11H2,1-2H3
InChIKeyIUQUKMABWVTYRH-UHFFFAOYSA-N
MW1201.30 g/mol
LogP13.18
Rot. Bonds20

About 1-[2,6-difluoro-3-(propylsulfanylamino)phenyl]-5-(3-fluorosulfonyloxy-N-methylanilino)-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine;1-[2,6-difluoro-3-(propylsulfanylamino)phenyl]-5-(4-fluorosulfonyloxy-N-methylanilino)-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine

1-[2,6-difluoro-3-(propylsulfanylamino)phenyl]-5-(3-fluorosulfonyloxy-N-methylanilino)-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine;1-[2,6-difluoro-3-(propylsulfanylamino)phenyl]-5-(4-fluorosulfonyloxy-N-methylanilino)-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine (PubChem CID 178007298) has the molecular formula C54H46F6N12O6S4 and a molecular weight of 1201.30 g/mol. Its IUPAC name is 1-[2,6-difluoro-3-(propylsulfanylamino)phenyl]-5-(3-fluorosulfonyloxy-N-methylanilino)-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine;1-[2,6-difluoro-3-(propylsulfanylamino)phenyl]-5-(4-fluorosulfonyloxy-N-methylanilino)-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name1-[2,6-difluoro-3-(propylsulfanylamino)phenyl]-5-(3-fluorosulfonyloxy-N-methylanilino)-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine;1-[2,6-difluoro-3-(propylsulfanylamino)phenyl]-5-(4-fluorosulfonyloxy-N-methylanilino)-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine
PubChem CID178007298
Molecular FormulaC54H46F6N12O6S4
Molecular Weight1201.30 g/mol
Exact Mass1200.25
IUPAC Name1-[2,6-difluoro-3-(propylsulfanylamino)phenyl]-5-(3-fluorosulfonyloxy-N-methylanilino)-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine;1-[2,6-difluoro-3-(propylsulfanylamino)phenyl]-5-(4-fluorosulfonyloxy-N-methylanilino)-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine
SMILESCCCSNc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)c4ccc(OS(=O)(=O)F)cc4)ccc32)c1F.CCCSNc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)c4cccc(OS(=O)(=O)F)c4)ccc32)c1F
InChIInChI=1S/2C27H23F3N6O3S2/c1-3-12-40-34-22-9-8-21(28)27(25(22)29)36-15-20(17-13-31-16-32-14-17)26-23(36)10-11-24(33-26)35(2)18-4-6-19(7-5-18)39-41(30,37)38;1-3-11-40-34-22-8-7-21(28)27(25(22)29)36-15-20(17-13-31-16-32-14-17)26-23(36)9-10-24(33-26)35(2)18-5-4-6-19(12-18)39-41(30,37)38/h4-11,13-16,34H,3,12H2,1-2H3;4-10,12-16,34H,3,11H2,1-2H3
InChIKeyIUQUKMABWVTYRH-UHFFFAOYSA-N
XLogP13.18
TPSA204.48 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001201.30
LogP ≤ 513.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 1-[2,6-difluoro-3-(propylsulfanylamino)phenyl]-5-(3-fluorosulfonyloxy-N-methylanilino)-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine;1-[2,6-difluoro-3-(propylsulfanylamino)phenyl]-5-(4-fluorosulfonyloxy-N-methylanilino)-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine with MolForge

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Related Compounds

N-cyclohexyl-4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxybenzimidazol-1-yl]pyrimidin-2-amine;4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxybenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 158134996
N,N-diethylethanamine;3-(6-fluoro-3-pyridinyl)pyrido[1,2-a]benzimidazole;3-(6-fluoro-3-pyridinyl)pyrido[1,2-a]benzimidazol-8-ol;[3-(6-fluoro-3-pyridinyl)pyrido[1,2-a]benzimidazol-8-yl] trifluoromethanesulfonate
CID 159846441
1-[2,6-Difluoro-3-(propylsulfanylamino)phenyl]-5-[(4-fluorosulfonyloxyphenyl)methyl-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine
CID 178007312
1-[2,6-Difluoro-3-(propylsulfanylamino)phenyl]-5-[(3-fluorosulfonyloxyphenyl)methyl-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine
CID 178007345
1-[2,6-difluoro-3-(propylsulfanylamino)phenyl]-5-(4-fluorosulfonyloxy-N-methylanilino)-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine
CID 178007299
1-[2,6-difluoro-3-(propylsulfanylamino)phenyl]-5-(3-fluorosulfonyloxy-N-methylanilino)-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine
CID 178007300
4-[[6-Amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenol;[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl] methanesulfonate
CID 159720415
1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-ol;3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-ol
CID 160943879

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-difluoro-3-(propylsulfanylamino)phenyl]-5-(3-fluorosulfonyloxy-N-methylanilino)-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine;1-[2,6-difluoro-3-(propylsulfanylamino)phenyl]-5-(4-fluorosulfonyloxy-N-methylanilino)-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine?
The IUPAC name of 1-[2,6-difluoro-3-(propylsulfanylamino)phenyl]-5-(3-fluorosulfonyloxy-N-methylanilino)-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine;1-[2,6-difluoro-3-(propylsulfanylamino)phenyl]-5-(4-fluorosulfonyloxy-N-methylanilino)-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine (CID 178007298) is 1-[2,6-difluoro-3-(propylsulfanylamino)phenyl]-5-(3-fluorosulfonyloxy-N-methylanilino)-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine;1-[2,6-difluoro-3-(propylsulfanylamino)phenyl]-5-(4-fluorosulfonyloxy-N-methylanilino)-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine.
What is the SMILES notation for 1-[2,6-difluoro-3-(propylsulfanylamino)phenyl]-5-(3-fluorosulfonyloxy-N-methylanilino)-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine;1-[2,6-difluoro-3-(propylsulfanylamino)phenyl]-5-(4-fluorosulfonyloxy-N-methylanilino)-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine?
The canonical SMILES for 1-[2,6-difluoro-3-(propylsulfanylamino)phenyl]-5-(3-fluorosulfonyloxy-N-methylanilino)-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine;1-[2,6-difluoro-3-(propylsulfanylamino)phenyl]-5-(4-fluorosulfonyloxy-N-methylanilino)-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine is CCCSNc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)c4ccc(OS(=O)(=O)F)cc4)ccc32)c1F.CCCSNc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)c4cccc(OS(=O)(=O)F)c4)ccc32)c1F.
What is the InChIKey of 1-[2,6-difluoro-3-(propylsulfanylamino)phenyl]-5-(3-fluorosulfonyloxy-N-methylanilino)-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine;1-[2,6-difluoro-3-(propylsulfanylamino)phenyl]-5-(4-fluorosulfonyloxy-N-methylanilino)-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine?
The InChIKey is IUQUKMABWVTYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H23F3N6O3S2/c1-3-12-40-34-22-9-8-21(28)27(25(22)29)36-15-20(17-13-31-16-32-14-17)26-23(36)10-11-24(33-26)35(2)18-4-6-19(7-5-18)39-41(30,37)38;1-3-11-40-34-22-8-7-21(28)27(25(22)29)36-15-20(17-13-31-16-32-14-17)26-23(36)9-10-24(33-26)35(2)18-5-4-6-19(12-18)39-41(30,37)38/h4-11,13-16,34H,3,12H2,1-2H3;4-10,12-16,34H,3,11H2,1-2H3.
What are the key properties of 1-[2,6-difluoro-3-(propylsulfanylamino)phenyl]-5-(3-fluorosulfonyloxy-N-methylanilino)-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine;1-[2,6-difluoro-3-(propylsulfanylamino)phenyl]-5-(4-fluorosulfonyloxy-N-methylanilino)-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine?
1-[2,6-difluoro-3-(propylsulfanylamino)phenyl]-5-(3-fluorosulfonyloxy-N-methylanilino)-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine;1-[2,6-difluoro-3-(propylsulfanylamino)phenyl]-5-(4-fluorosulfonyloxy-N-methylanilino)-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine has a molecular weight of 1201.30 g/mol, XLogP of 13.18, 20 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-difluoro-3-(propylsulfanylamino)phenyl]-5-(3-fluorosulfonyloxy-N-methylanilino)-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine;1-[2,6-difluoro-3-(propylsulfanylamino)phenyl]-5-(4-fluorosulfonyloxy-N-methylanilino)-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine is sourced from PubChem (CID 178007298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).