5-chloro-N-[2-fluoro-3-[2-(methylamino)quinazolin-6-yl]phenyl]-2-(methylamino)pyridine-3-sulfonamide

C21H18ClFN6O2S — CID 164934644

IUPAC5-chloro-N-[2-fluoro-3-[2-(methylamino)quinazolin-6-yl]phenyl]-2-(methylamino)pyridine-3-sulfonamide
SMILESCNc1ncc2cc(-c3cccc(NS(=O)(=O)c4cc(Cl)cnc4NC)c3F)ccc2n1
InChIInChI=1S/C21H18ClFN6O2S/c1-24-20-18(9-14(22)11-26-20)32(30,31)29-17-5-3-4-15(19(17)23)12-6-7-16-13(8-12)10-27-21(25-2)28-16/h3-11,29H,1-2H3,(H,24,26)(H,25,27,28)
InChIKeyLVVQCXHOGUWPJB-UHFFFAOYSA-N
MW472.93 g/mol
LogP4.37
Rot. Bonds6

About 5-chloro-N-[2-fluoro-3-[2-(methylamino)quinazolin-6-yl]phenyl]-2-(methylamino)pyridine-3-sulfonamide

5-chloro-N-[2-fluoro-3-[2-(methylamino)quinazolin-6-yl]phenyl]-2-(methylamino)pyridine-3-sulfonamide (PubChem CID 164934644) has the molecular formula C21H18ClFN6O2S and a molecular weight of 472.93 g/mol. Its IUPAC name is 5-chloro-N-[2-fluoro-3-[2-(methylamino)quinazolin-6-yl]phenyl]-2-(methylamino)pyridine-3-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[2-fluoro-3-[2-(methylamino)quinazolin-6-yl]phenyl]-2-(methylamino)pyridine-3-sulfonamide
PubChem CID164934644
Molecular FormulaC21H18ClFN6O2S
Molecular Weight472.93 g/mol
Exact Mass472.09
IUPAC Name5-chloro-N-[2-fluoro-3-[2-(methylamino)quinazolin-6-yl]phenyl]-2-(methylamino)pyridine-3-sulfonamide
SMILESCNc1ncc2cc(-c3cccc(NS(=O)(=O)c4cc(Cl)cnc4NC)c3F)ccc2n1
InChIInChI=1S/C21H18ClFN6O2S/c1-24-20-18(9-14(22)11-26-20)32(30,31)29-17-5-3-4-15(19(17)23)12-6-7-16-13(8-12)10-27-21(25-2)28-16/h3-11,29H,1-2H3,(H,24,26)(H,25,27,28)
InChIKeyLVVQCXHOGUWPJB-UHFFFAOYSA-N
XLogP4.37
TPSA108.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.93
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-fluoro-3-[2-(methylamino)quinazolin-6-yl]phenyl]-2-(methylamino)pyridine-3-sulfonamide?
The IUPAC name of 5-chloro-N-[2-fluoro-3-[2-(methylamino)quinazolin-6-yl]phenyl]-2-(methylamino)pyridine-3-sulfonamide (CID 164934644) is 5-chloro-N-[2-fluoro-3-[2-(methylamino)quinazolin-6-yl]phenyl]-2-(methylamino)pyridine-3-sulfonamide.
What is the SMILES notation for 5-chloro-N-[2-fluoro-3-[2-(methylamino)quinazolin-6-yl]phenyl]-2-(methylamino)pyridine-3-sulfonamide?
The canonical SMILES for 5-chloro-N-[2-fluoro-3-[2-(methylamino)quinazolin-6-yl]phenyl]-2-(methylamino)pyridine-3-sulfonamide is CNc1ncc2cc(-c3cccc(NS(=O)(=O)c4cc(Cl)cnc4NC)c3F)ccc2n1.
What is the InChIKey of 5-chloro-N-[2-fluoro-3-[2-(methylamino)quinazolin-6-yl]phenyl]-2-(methylamino)pyridine-3-sulfonamide?
The InChIKey is LVVQCXHOGUWPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN6O2S/c1-24-20-18(9-14(22)11-26-20)32(30,31)29-17-5-3-4-15(19(17)23)12-6-7-16-13(8-12)10-27-21(25-2)28-16/h3-11,29H,1-2H3,(H,24,26)(H,25,27,28).
What are the key properties of 5-chloro-N-[2-fluoro-3-[2-(methylamino)quinazolin-6-yl]phenyl]-2-(methylamino)pyridine-3-sulfonamide?
5-chloro-N-[2-fluoro-3-[2-(methylamino)quinazolin-6-yl]phenyl]-2-(methylamino)pyridine-3-sulfonamide has a molecular weight of 472.93 g/mol, XLogP of 4.37, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-fluoro-3-[2-(methylamino)quinazolin-6-yl]phenyl]-2-(methylamino)pyridine-3-sulfonamide is sourced from PubChem (CID 164934644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).