N-[3-[[[2-(3-bromoanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-prop-2-enylmethanesulfonamide

C21H20BrF3N6O2S — CID 134136179

IUPACN-[3-[[[2-(3-bromoanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-prop-2-enylmethanesulfonamide
SMILESCS(=O)(=O)N(CC=C)C1=C(C=CC=N1)CNC2=NC(=NC=C2C(F)(F)F)NC3=CC(=CC=C3)Br
InChIInChI=1S/C21H20BrF3N6O2S/c1-3-10-31(34(2,32)33)19-14(6-5-9-26-19)12-27-18-17(21(23,24)25)13-28-20(30-18)29-16-8-4-7-15(22)11-16/h3-9,11,13H,1,10,12H2,2H3,(H2,27,28,29,30)
InChIKeyAZSAXICINIVCFK-UHFFFAOYSA-N
MW557.40 g/mol
LogP4.50
Rot. Bonds9

About N-[3-[[[2-(3-bromoanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-prop-2-enylmethanesulfonamide

N-[3-[[[2-(3-bromoanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-prop-2-enylmethanesulfonamide (PubChem CID 134136179) has the molecular formula C21H20BrF3N6O2S and a molecular weight of 557.40 g/mol. Its IUPAC name is N-[3-[[[2-(3-bromoanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-prop-2-enylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[[[2-(3-bromoanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-prop-2-enylmethanesulfonamide
PubChem CID134136179
Molecular FormulaC21H20BrF3N6O2S
Molecular Weight557.40 g/mol
Exact Mass556.05
IUPAC NameN-[3-[[[2-(3-bromoanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-prop-2-enylmethanesulfonamide
SMILESCS(=O)(=O)N(CC=C)C1=C(C=CC=N1)CNC2=NC(=NC=C2C(F)(F)F)NC3=CC(=CC=C3)Br
InChIInChI=1S/C21H20BrF3N6O2S/c1-3-10-31(34(2,32)33)19-14(6-5-9-26-19)12-27-18-17(21(23,24)25)13-28-20(30-18)29-16-8-4-7-15(22)11-16/h3-9,11,13H,1,10,12H2,2H3,(H2,27,28,29,30)
InChIKeyAZSAXICINIVCFK-UHFFFAOYSA-N
XLogP4.50
TPSA108.00 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms34
Complexity769

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.40
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-N-(3-bromophenyl)-7-N-methylpyrido[4,3-d]pyrimidine-4,7-diamine
CID 5328252
N-{4-[(3-bromophenyl)amino]pyrido[3,4-d]pyrimidin-6-yl}ethene-1-sulfonamide
CID 5329093
US10450297, Example 50
CID 57584772
N-(3-bromophenyl)-7-fluoropyrido[4,3-d]pyrimidin-4-amine
CID 5328251
N-(3-bromophenyl)pyrido[2,3-d]pyrimidin-4-amine
CID 5328266
Pyrido[4,3-d]pyrimidine deriv. 3l
CID 5328306
4-N-(3-bromophenyl)-7-N-[3-(dimethylamino)propyl]pyrido[4,3-d]pyrimidine-4,7-diamine
CID 5328307
4-N-(3-bromophenyl)-7-N-[4-(dimethylamino)butyl]pyrido[4,3-d]pyrimidine-4,7-diamine
CID 5328308
4-N-(3-bromophenyl)-7-N-[5-(dimethylamino)pentyl]pyrido[4,3-d]pyrimidine-4,7-diamine
CID 5328309
2-({4-[(3-Bromophenyl)amino]pyrido[4,3-d]pyrimidin-7-yl}amino)ethane-1-sulfonic acid
CID 5328325
N-[4-[[[2-(methylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide
CID 118716417
16-Methylsulfonyl-6-(trifluoromethyl)-2,4,8,14,16,25-hexazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),10(15),11,13,20(24),21-nonaene
CID 134147409

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[2-(3-bromoanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-prop-2-enylmethanesulfonamide?
The IUPAC name of N-[3-[[[2-(3-bromoanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-prop-2-enylmethanesulfonamide (CID 134136179) is N-[3-[[[2-(3-bromoanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-prop-2-enylmethanesulfonamide.
What is the SMILES notation for N-[3-[[[2-(3-bromoanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-prop-2-enylmethanesulfonamide?
The canonical SMILES for N-[3-[[[2-(3-bromoanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-prop-2-enylmethanesulfonamide is CS(=O)(=O)N(CC=C)C1=C(C=CC=N1)CNC2=NC(=NC=C2C(F)(F)F)NC3=CC(=CC=C3)Br.
What is the InChIKey of N-[3-[[[2-(3-bromoanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-prop-2-enylmethanesulfonamide?
The InChIKey is AZSAXICINIVCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrF3N6O2S/c1-3-10-31(34(2,32)33)19-14(6-5-9-26-19)12-27-18-17(21(23,24)25)13-28-20(30-18)29-16-8-4-7-15(22)11-16/h3-9,11,13H,1,10,12H2,2H3,(H2,27,28,29,30).
What are the key properties of N-[3-[[[2-(3-bromoanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-prop-2-enylmethanesulfonamide?
N-[3-[[[2-(3-bromoanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-prop-2-enylmethanesulfonamide has a molecular weight of 557.40 g/mol, XLogP of 4.50, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[2-(3-bromoanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-prop-2-enylmethanesulfonamide is sourced from PubChem (CID 134136179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).