2-amino-5-[2-amino-3-(2-chlorophenyl)-4-oxoquinazolin-6-yl]-N-(2,4-difluorophenyl)pyridine-3-sulfonamide

C25H17ClF2N6O3S — CID 67982451

IUPAC2-amino-5-[2-amino-3-(2-chlorophenyl)-4-oxoquinazolin-6-yl]-N-(2,4-difluorophenyl)pyridine-3-sulfonamide
SMILESNc1ncc(-c2ccc3nc(N)n(-c4ccccc4Cl)c(=O)c3c2)cc1S(=O)(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C25H17ClF2N6O3S/c26-17-3-1-2-4-21(17)34-24(35)16-9-13(5-7-19(16)32-25(34)30)14-10-22(23(29)31-12-14)38(36,37)33-20-8-6-15(27)11-18(20)28/h1-12,33H,(H2,29,31)(H2,30,32)
InChIKeyFIWRQJFLEWTCFC-UHFFFAOYSA-N
MW554.97 g/mol
LogP4.34
Rot. Bonds5

About 2-amino-5-[2-amino-3-(2-chlorophenyl)-4-oxoquinazolin-6-yl]-N-(2,4-difluorophenyl)pyridine-3-sulfonamide

2-amino-5-[2-amino-3-(2-chlorophenyl)-4-oxoquinazolin-6-yl]-N-(2,4-difluorophenyl)pyridine-3-sulfonamide (PubChem CID 67982451) has the molecular formula C25H17ClF2N6O3S and a molecular weight of 554.97 g/mol. Its IUPAC name is 2-amino-5-[2-amino-3-(2-chlorophenyl)-4-oxoquinazolin-6-yl]-N-(2,4-difluorophenyl)pyridine-3-sulfonamide.

Molecular Properties

Compound Name2-amino-5-[2-amino-3-(2-chlorophenyl)-4-oxoquinazolin-6-yl]-N-(2,4-difluorophenyl)pyridine-3-sulfonamide
PubChem CID67982451
Molecular FormulaC25H17ClF2N6O3S
Molecular Weight554.97 g/mol
Exact Mass554.07
IUPAC Name2-amino-5-[2-amino-3-(2-chlorophenyl)-4-oxoquinazolin-6-yl]-N-(2,4-difluorophenyl)pyridine-3-sulfonamide
SMILESNc1ncc(-c2ccc3nc(N)n(-c4ccccc4Cl)c(=O)c3c2)cc1S(=O)(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C25H17ClF2N6O3S/c26-17-3-1-2-4-21(17)34-24(35)16-9-13(5-7-19(16)32-25(34)30)14-10-22(23(29)31-12-14)38(36,37)33-20-8-6-15(27)11-18(20)28/h1-12,33H,(H2,29,31)(H2,30,32)
InChIKeyFIWRQJFLEWTCFC-UHFFFAOYSA-N
XLogP4.34
TPSA145.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.97
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-amino-3-(2-chlorophenyl)-4-oxoquinazolin-6-yl]-N-(2,4-difluorophenyl)pyridine-3-sulfonamide?
The IUPAC name of 2-amino-5-[2-amino-3-(2-chlorophenyl)-4-oxoquinazolin-6-yl]-N-(2,4-difluorophenyl)pyridine-3-sulfonamide (CID 67982451) is 2-amino-5-[2-amino-3-(2-chlorophenyl)-4-oxoquinazolin-6-yl]-N-(2,4-difluorophenyl)pyridine-3-sulfonamide.
What is the SMILES notation for 2-amino-5-[2-amino-3-(2-chlorophenyl)-4-oxoquinazolin-6-yl]-N-(2,4-difluorophenyl)pyridine-3-sulfonamide?
The canonical SMILES for 2-amino-5-[2-amino-3-(2-chlorophenyl)-4-oxoquinazolin-6-yl]-N-(2,4-difluorophenyl)pyridine-3-sulfonamide is Nc1ncc(-c2ccc3nc(N)n(-c4ccccc4Cl)c(=O)c3c2)cc1S(=O)(=O)Nc1ccc(F)cc1F.
What is the InChIKey of 2-amino-5-[2-amino-3-(2-chlorophenyl)-4-oxoquinazolin-6-yl]-N-(2,4-difluorophenyl)pyridine-3-sulfonamide?
The InChIKey is FIWRQJFLEWTCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF2N6O3S/c26-17-3-1-2-4-21(17)34-24(35)16-9-13(5-7-19(16)32-25(34)30)14-10-22(23(29)31-12-14)38(36,37)33-20-8-6-15(27)11-18(20)28/h1-12,33H,(H2,29,31)(H2,30,32).
What are the key properties of 2-amino-5-[2-amino-3-(2-chlorophenyl)-4-oxoquinazolin-6-yl]-N-(2,4-difluorophenyl)pyridine-3-sulfonamide?
2-amino-5-[2-amino-3-(2-chlorophenyl)-4-oxoquinazolin-6-yl]-N-(2,4-difluorophenyl)pyridine-3-sulfonamide has a molecular weight of 554.97 g/mol, XLogP of 4.34, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-amino-3-(2-chlorophenyl)-4-oxoquinazolin-6-yl]-N-(2,4-difluorophenyl)pyridine-3-sulfonamide is sourced from PubChem (CID 67982451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).