N-[5-[2-amino-3-(3-methylphenyl)-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide

C27H21F2N5O4S — CID 57406339

IUPACN-[5-[2-amino-3-(3-methylphenyl)-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCOc1ncc(-c2ccc3nc(N)n(-c4cccc(C)c4)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C27H21F2N5O4S/c1-15-4-3-5-19(10-15)34-26(35)20-11-16(6-8-22(20)32-27(34)30)17-12-23(25(38-2)31-14-17)33-39(36,37)24-9-7-18(28)13-21(24)29/h3-14,33H,1-2H3,(H2,30,32)
InChIKeyQBTNQFNWLTZQSX-UHFFFAOYSA-N
MW549.56 g/mol
LogP4.43
Rot. Bonds6

About N-[5-[2-amino-3-(3-methylphenyl)-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide

N-[5-[2-amino-3-(3-methylphenyl)-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 57406339) has the molecular formula C27H21F2N5O4S and a molecular weight of 549.56 g/mol. Its IUPAC name is N-[5-[2-amino-3-(3-methylphenyl)-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[2-amino-3-(3-methylphenyl)-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
PubChem CID57406339
Molecular FormulaC27H21F2N5O4S
Molecular Weight549.56 g/mol
Exact Mass549.13
IUPAC NameN-[5-[2-amino-3-(3-methylphenyl)-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCOc1ncc(-c2ccc3nc(N)n(-c4cccc(C)c4)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C27H21F2N5O4S/c1-15-4-3-5-19(10-15)34-26(35)20-11-16(6-8-22(20)32-27(34)30)17-12-23(25(38-2)31-14-17)33-39(36,37)24-9-7-18(28)13-21(24)29/h3-14,33H,1-2H3,(H2,30,32)
InChIKeyQBTNQFNWLTZQSX-UHFFFAOYSA-N
XLogP4.43
TPSA129.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.56
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-amino-3-(3-methylphenyl)-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[5-[2-amino-3-(3-methylphenyl)-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 57406339) is N-[5-[2-amino-3-(3-methylphenyl)-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[5-[2-amino-3-(3-methylphenyl)-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[5-[2-amino-3-(3-methylphenyl)-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is COc1ncc(-c2ccc3nc(N)n(-c4cccc(C)c4)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of N-[5-[2-amino-3-(3-methylphenyl)-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is QBTNQFNWLTZQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N5O4S/c1-15-4-3-5-19(10-15)34-26(35)20-11-16(6-8-22(20)32-27(34)30)17-12-23(25(38-2)31-14-17)33-39(36,37)24-9-7-18(28)13-21(24)29/h3-14,33H,1-2H3,(H2,30,32).
What are the key properties of N-[5-[2-amino-3-(3-methylphenyl)-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
N-[5-[2-amino-3-(3-methylphenyl)-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 549.56 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-amino-3-(3-methylphenyl)-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 57406339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).