5-(7-bromo-6-chloro-5,8-difluoro-2-methylsulfanylquinazolin-4-yl)-6-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine

C17H15BrClF2N5S — CID 170771839

IUPAC5-(7-bromo-6-chloro-5,8-difluoro-2-methylsulfanylquinazolin-4-yl)-6-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
SMILESCSc1nc(N2Cc3ccnn3CCC2C)c2c(F)c(Cl)c(Br)c(F)c2n1
InChIInChI=1S/C17H15BrClF2N5S/c1-8-4-6-26-9(3-5-22-26)7-25(8)16-10-13(20)12(19)11(18)14(21)15(10)23-17(24-16)27-2/h3,5,8H,4,6-7H2,1-2H3
InChIKeyJYCINKXCHSWDOW-UHFFFAOYSA-N
MW474.76 g/mol
LogP5.04
Rot. Bonds2

About 5-(7-bromo-6-chloro-5,8-difluoro-2-methylsulfanylquinazolin-4-yl)-6-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine

5-(7-bromo-6-chloro-5,8-difluoro-2-methylsulfanylquinazolin-4-yl)-6-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine (PubChem CID 170771839) has the molecular formula C17H15BrClF2N5S and a molecular weight of 474.76 g/mol. Its IUPAC name is 5-(7-bromo-6-chloro-5,8-difluoro-2-methylsulfanylquinazolin-4-yl)-6-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Name5-(7-bromo-6-chloro-5,8-difluoro-2-methylsulfanylquinazolin-4-yl)-6-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
PubChem CID170771839
Molecular FormulaC17H15BrClF2N5S
Molecular Weight474.76 g/mol
Exact Mass472.99
IUPAC Name5-(7-bromo-6-chloro-5,8-difluoro-2-methylsulfanylquinazolin-4-yl)-6-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
SMILESCSc1nc(N2Cc3ccnn3CCC2C)c2c(F)c(Cl)c(Br)c(F)c2n1
InChIInChI=1S/C17H15BrClF2N5S/c1-8-4-6-26-9(3-5-22-26)7-25(8)16-10-13(20)12(19)11(18)14(21)15(10)23-17(24-16)27-2/h3,5,8H,4,6-7H2,1-2H3
InChIKeyJYCINKXCHSWDOW-UHFFFAOYSA-N
XLogP5.04
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.76
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(7-bromo-6-chloro-5,8-difluoro-2-methylsulfanylquinazolin-4-yl)-6-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The IUPAC name of 5-(7-bromo-6-chloro-5,8-difluoro-2-methylsulfanylquinazolin-4-yl)-6-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine (CID 170771839) is 5-(7-bromo-6-chloro-5,8-difluoro-2-methylsulfanylquinazolin-4-yl)-6-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine.
What is the SMILES notation for 5-(7-bromo-6-chloro-5,8-difluoro-2-methylsulfanylquinazolin-4-yl)-6-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The canonical SMILES for 5-(7-bromo-6-chloro-5,8-difluoro-2-methylsulfanylquinazolin-4-yl)-6-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine is CSc1nc(N2Cc3ccnn3CCC2C)c2c(F)c(Cl)c(Br)c(F)c2n1.
What is the InChIKey of 5-(7-bromo-6-chloro-5,8-difluoro-2-methylsulfanylquinazolin-4-yl)-6-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The InChIKey is JYCINKXCHSWDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClF2N5S/c1-8-4-6-26-9(3-5-22-26)7-25(8)16-10-13(20)12(19)11(18)14(21)15(10)23-17(24-16)27-2/h3,5,8H,4,6-7H2,1-2H3.
What are the key properties of 5-(7-bromo-6-chloro-5,8-difluoro-2-methylsulfanylquinazolin-4-yl)-6-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
5-(7-bromo-6-chloro-5,8-difluoro-2-methylsulfanylquinazolin-4-yl)-6-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine has a molecular weight of 474.76 g/mol, XLogP of 5.04, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-bromo-6-chloro-5,8-difluoro-2-methylsulfanylquinazolin-4-yl)-6-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine is sourced from PubChem (CID 170771839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).