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

C27H23F3N6O3S2 — CID 178007300

IUPAC1-[2,6-difluoro-3-(propylsulfanylamino)phenyl]-5-(3-fluorosulfonyloxy-N-methylanilino)-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine
SMILESCCCSNc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)c4cccc(OS(=O)(=O)F)c4)ccc32)c1F
InChIInChI=1S/C27H23F3N6O3S2/c1-3-11-40-34-22-8-7-21(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/h4-10,12-16,34H,3,11H2,1-2H3
InChIKeyZXJDDBVDUSTKTM-UHFFFAOYSA-N
MW600.65 g/mol
LogP6.59
Rot. Bonds10

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-(3-fluorosulfonyloxy-N-methylanilino)-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine (PubChem CID 178007300) has the molecular formula C27H23F3N6O3S2 and a molecular weight of 600.65 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.

Molecular Properties

Compound Name1-[2,6-difluoro-3-(propylsulfanylamino)phenyl]-5-(3-fluorosulfonyloxy-N-methylanilino)-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine
PubChem CID178007300
Molecular FormulaC27H23F3N6O3S2
Molecular Weight600.65 g/mol
Exact Mass600.12
IUPAC Name1-[2,6-difluoro-3-(propylsulfanylamino)phenyl]-5-(3-fluorosulfonyloxy-N-methylanilino)-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine
SMILESCCCSNc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)c4cccc(OS(=O)(=O)F)c4)ccc32)c1F
InChIInChI=1S/C27H23F3N6O3S2/c1-3-11-40-34-22-8-7-21(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/h4-10,12-16,34H,3,11H2,1-2H3
InChIKeyZXJDDBVDUSTKTM-UHFFFAOYSA-N
XLogP6.59
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.65
LogP ≤ 56.59
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

1-methyl-2-phenyl-N-[3-(trifluoromethoxy)phenyl]imidazo[4,5-c]pyridin-6-amine
CID 71728706
3-[[1-Methyl-2-[(3-methylphenyl)methylamino]imidazo[4,5-c]pyridin-6-yl]amino]phenol
CID 117770635
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
US10703755, Example 342
CID 132076837
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
2-N-[(2-fluorophenyl)methyl]-1-methyl-6-N-[3-(trifluoromethoxy)phenyl]imidazo[4,5-c]pyridine-2,6-diamine
CID 155543613
3-[[2-(Methylamino)-1-[3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridin-6-yl]amino]phenol
CID 71447959
[3-[[4-[[2-(4-Fluoroanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]phenyl] methanesulfonate
CID 10218878
[3-(6-Fluoropyridin-3-yl)pyrido[1,2-a]benzimidazol-8-yl] trifluoromethanesulfonate
CID 58362352

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?
The IUPAC name of 1-[2,6-difluoro-3-(propylsulfanylamino)phenyl]-5-(3-fluorosulfonyloxy-N-methylanilino)-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine (CID 178007300) is 1-[2,6-difluoro-3-(propylsulfanylamino)phenyl]-5-(3-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?
The canonical SMILES for 1-[2,6-difluoro-3-(propylsulfanylamino)phenyl]-5-(3-fluorosulfonyloxy-N-methylanilino)-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine is 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?
The InChIKey is ZXJDDBVDUSTKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N6O3S2/c1-3-11-40-34-22-8-7-21(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/h4-10,12-16,34H,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-(3-fluorosulfonyloxy-N-methylanilino)-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine has a molecular weight of 600.65 g/mol, XLogP of 6.59, 10 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-fluorosulfonyloxy-N-methylanilino)-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine is sourced from PubChem (CID 178007300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).