5-[2-amino-4-oxo-3-(2-propan-2-ylphenyl)quinazolin-6-yl]-N-(2,4-difluorophenyl)-2-methoxypyridine-3-sulfonamide

C29H25F2N5O4S — CID 67981475

IUPAC5-[2-amino-4-oxo-3-(2-propan-2-ylphenyl)quinazolin-6-yl]-N-(2,4-difluorophenyl)-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(-c2ccc3nc(N)n(-c4ccccc4C(C)C)c(=O)c3c2)cc1S(=O)(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C29H25F2N5O4S/c1-16(2)20-6-4-5-7-25(20)36-28(37)21-12-17(8-10-23(21)34-29(36)32)18-13-26(27(40-3)33-15-18)41(38,39)35-24-11-9-19(30)14-22(24)31/h4-16,35H,1-3H3,(H2,32,34)
InChIKeyQQCJQRGQHJYFGI-UHFFFAOYSA-N
MW577.61 g/mol
LogP5.24
Rot. Bonds7

About 5-[2-amino-4-oxo-3-(2-propan-2-ylphenyl)quinazolin-6-yl]-N-(2,4-difluorophenyl)-2-methoxypyridine-3-sulfonamide

5-[2-amino-4-oxo-3-(2-propan-2-ylphenyl)quinazolin-6-yl]-N-(2,4-difluorophenyl)-2-methoxypyridine-3-sulfonamide (PubChem CID 67981475) has the molecular formula C29H25F2N5O4S and a molecular weight of 577.61 g/mol. Its IUPAC name is 5-[2-amino-4-oxo-3-(2-propan-2-ylphenyl)quinazolin-6-yl]-N-(2,4-difluorophenyl)-2-methoxypyridine-3-sulfonamide.

Molecular Properties

Compound Name5-[2-amino-4-oxo-3-(2-propan-2-ylphenyl)quinazolin-6-yl]-N-(2,4-difluorophenyl)-2-methoxypyridine-3-sulfonamide
PubChem CID67981475
Molecular FormulaC29H25F2N5O4S
Molecular Weight577.61 g/mol
Exact Mass577.16
IUPAC Name5-[2-amino-4-oxo-3-(2-propan-2-ylphenyl)quinazolin-6-yl]-N-(2,4-difluorophenyl)-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(-c2ccc3nc(N)n(-c4ccccc4C(C)C)c(=O)c3c2)cc1S(=O)(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C29H25F2N5O4S/c1-16(2)20-6-4-5-7-25(20)36-28(37)21-12-17(8-10-23(21)34-29(36)32)18-13-26(27(40-3)33-15-18)41(38,39)35-24-11-9-19(30)14-22(24)31/h4-16,35H,1-3H3,(H2,32,34)
InChIKeyQQCJQRGQHJYFGI-UHFFFAOYSA-N
XLogP5.24
TPSA129.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.61
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-amino-4-oxo-3-(2-propan-2-ylphenyl)quinazolin-6-yl]-N-(2,4-difluorophenyl)-2-methoxypyridine-3-sulfonamide?
The IUPAC name of 5-[2-amino-4-oxo-3-(2-propan-2-ylphenyl)quinazolin-6-yl]-N-(2,4-difluorophenyl)-2-methoxypyridine-3-sulfonamide (CID 67981475) is 5-[2-amino-4-oxo-3-(2-propan-2-ylphenyl)quinazolin-6-yl]-N-(2,4-difluorophenyl)-2-methoxypyridine-3-sulfonamide.
What is the SMILES notation for 5-[2-amino-4-oxo-3-(2-propan-2-ylphenyl)quinazolin-6-yl]-N-(2,4-difluorophenyl)-2-methoxypyridine-3-sulfonamide?
The canonical SMILES for 5-[2-amino-4-oxo-3-(2-propan-2-ylphenyl)quinazolin-6-yl]-N-(2,4-difluorophenyl)-2-methoxypyridine-3-sulfonamide is COc1ncc(-c2ccc3nc(N)n(-c4ccccc4C(C)C)c(=O)c3c2)cc1S(=O)(=O)Nc1ccc(F)cc1F.
What is the InChIKey of 5-[2-amino-4-oxo-3-(2-propan-2-ylphenyl)quinazolin-6-yl]-N-(2,4-difluorophenyl)-2-methoxypyridine-3-sulfonamide?
The InChIKey is QQCJQRGQHJYFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N5O4S/c1-16(2)20-6-4-5-7-25(20)36-28(37)21-12-17(8-10-23(21)34-29(36)32)18-13-26(27(40-3)33-15-18)41(38,39)35-24-11-9-19(30)14-22(24)31/h4-16,35H,1-3H3,(H2,32,34).
What are the key properties of 5-[2-amino-4-oxo-3-(2-propan-2-ylphenyl)quinazolin-6-yl]-N-(2,4-difluorophenyl)-2-methoxypyridine-3-sulfonamide?
5-[2-amino-4-oxo-3-(2-propan-2-ylphenyl)quinazolin-6-yl]-N-(2,4-difluorophenyl)-2-methoxypyridine-3-sulfonamide has a molecular weight of 577.61 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-amino-4-oxo-3-(2-propan-2-ylphenyl)quinazolin-6-yl]-N-(2,4-difluorophenyl)-2-methoxypyridine-3-sulfonamide is sourced from PubChem (CID 67981475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).