N-[5-(2-amino-4-methylpyrido[2,3-d]pyrimidin-6-yl)-2-methoxy-3-pyridinyl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide

C21H16F4N6O3S — CID 118321323

IUPACN-[5-(2-amino-4-methylpyrido[2,3-d]pyrimidin-6-yl)-2-methoxy-3-pyridinyl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
SMILESCOc1ncc(-c2cnc3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C21H16F4N6O3S/c1-10-14-5-11(8-27-18(14)30-20(26)29-10)12-6-17(19(34-2)28-9-12)31-35(32,33)13-3-4-16(22)15(7-13)21(23,24)25/h3-9,31H,1-2H3,(H2,26,27,29,30)
InChIKeyJNLWHEYITBQVJU-UHFFFAOYSA-N
MW508.46 g/mol
LogP3.94
Rot. Bonds5

About N-[5-(2-amino-4-methylpyrido[2,3-d]pyrimidin-6-yl)-2-methoxy-3-pyridinyl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide

N-[5-(2-amino-4-methylpyrido[2,3-d]pyrimidin-6-yl)-2-methoxy-3-pyridinyl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 118321323) has the molecular formula C21H16F4N6O3S and a molecular weight of 508.46 g/mol. Its IUPAC name is N-[5-(2-amino-4-methylpyrido[2,3-d]pyrimidin-6-yl)-2-methoxy-3-pyridinyl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[5-(2-amino-4-methylpyrido[2,3-d]pyrimidin-6-yl)-2-methoxy-3-pyridinyl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
PubChem CID118321323
Molecular FormulaC21H16F4N6O3S
Molecular Weight508.46 g/mol
Exact Mass508.09
IUPAC NameN-[5-(2-amino-4-methylpyrido[2,3-d]pyrimidin-6-yl)-2-methoxy-3-pyridinyl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
SMILESCOc1ncc(-c2cnc3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C21H16F4N6O3S/c1-10-14-5-11(8-27-18(14)30-20(26)29-10)12-6-17(19(34-2)28-9-12)31-35(32,33)13-3-4-16(22)15(7-13)21(23,24)25/h3-9,31H,1-2H3,(H2,26,27,29,30)
InChIKeyJNLWHEYITBQVJU-UHFFFAOYSA-N
XLogP3.94
TPSA132.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.46
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Launch Full Analysis

Related Compounds

N-(5-bromo-2-methoxy-3-pyridinyl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
CID 118321360
4-chloro-N-(5-chloro-2-methoxy-3-pyridinyl)-3-(trifluoromethyl)benzenesulfonamide
CID 67227108
6-[5-[[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-8-(2-methoxyethoxy)-4-methylquinazolin-2-amine
CID 167612477
N-[5-[2-amino-4-methyl-8-(1-methylpiperidin-4-yl)oxyquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 135197556
N-(2,4-difluoro-3-iodophenyl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
CID 156833350
3-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylamino]-2-methylbenzamide
CID 47073253
4-chloro-N-(5-formyl-2-methoxy-3-pyridinyl)-3-(trifluoromethyl)benzenesulfonamide
CID 90105320
N-(4-chloro-2-fluorophenyl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
CID 60585547
N-[5-(6-amino-3-pyridinyl)-2-methoxy-3-pyridinyl]benzenesulfonamide
CID 141461668
N-(3,5-dimethoxyphenyl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
CID 51125858
(2S)-3-[6-[5-[(3-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide
CID 148912159
N-[2-(4-amino-2-methoxyphenoxy)-5-methyl-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide
CID 167495752

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-amino-4-methylpyrido[2,3-d]pyrimidin-6-yl)-2-methoxy-3-pyridinyl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[5-(2-amino-4-methylpyrido[2,3-d]pyrimidin-6-yl)-2-methoxy-3-pyridinyl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide (CID 118321323) is N-[5-(2-amino-4-methylpyrido[2,3-d]pyrimidin-6-yl)-2-methoxy-3-pyridinyl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[5-(2-amino-4-methylpyrido[2,3-d]pyrimidin-6-yl)-2-methoxy-3-pyridinyl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[5-(2-amino-4-methylpyrido[2,3-d]pyrimidin-6-yl)-2-methoxy-3-pyridinyl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide is COc1ncc(-c2cnc3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of N-[5-(2-amino-4-methylpyrido[2,3-d]pyrimidin-6-yl)-2-methoxy-3-pyridinyl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is JNLWHEYITBQVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N6O3S/c1-10-14-5-11(8-27-18(14)30-20(26)29-10)12-6-17(19(34-2)28-9-12)31-35(32,33)13-3-4-16(22)15(7-13)21(23,24)25/h3-9,31H,1-2H3,(H2,26,27,29,30).
What are the key properties of N-[5-(2-amino-4-methylpyrido[2,3-d]pyrimidin-6-yl)-2-methoxy-3-pyridinyl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide?
N-[5-(2-amino-4-methylpyrido[2,3-d]pyrimidin-6-yl)-2-methoxy-3-pyridinyl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 508.46 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-amino-4-methylpyrido[2,3-d]pyrimidin-6-yl)-2-methoxy-3-pyridinyl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 118321323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).