7-bromo-N-[2-(methylsulfinylmethyl)-6-(trifluoromethyl)-4-pyridinyl]-8-propan-2-yloxyquinazolin-2-amine

C19H18BrF3N4O2S — CID 171812187

IUPAC7-bromo-N-[2-(methylsulfinylmethyl)-6-(trifluoromethyl)-4-pyridinyl]-8-propan-2-yloxyquinazolin-2-amine
SMILESCC(C)Oc1c(Br)ccc2cnc(Nc3cc(CS(C)=O)nc(C(F)(F)F)c3)nc12
InChIInChI=1S/C19H18BrF3N4O2S/c1-10(2)29-17-14(20)5-4-11-8-24-18(27-16(11)17)26-12-6-13(9-30(3)28)25-15(7-12)19(21,22)23/h4-8,10H,9H2,1-3H3,(H,24,25,26,27)
InChIKeyDOOYYKCLOPCFTO-UHFFFAOYSA-N
MW503.34 g/mol
LogP5.22
Rot. Bonds6

About 7-bromo-N-[2-(methylsulfinylmethyl)-6-(trifluoromethyl)-4-pyridinyl]-8-propan-2-yloxyquinazolin-2-amine

7-bromo-N-[2-(methylsulfinylmethyl)-6-(trifluoromethyl)-4-pyridinyl]-8-propan-2-yloxyquinazolin-2-amine (PubChem CID 171812187) has the molecular formula C19H18BrF3N4O2S and a molecular weight of 503.34 g/mol. Its IUPAC name is 7-bromo-N-[2-(methylsulfinylmethyl)-6-(trifluoromethyl)-4-pyridinyl]-8-propan-2-yloxyquinazolin-2-amine.

Molecular Properties

Compound Name7-bromo-N-[2-(methylsulfinylmethyl)-6-(trifluoromethyl)-4-pyridinyl]-8-propan-2-yloxyquinazolin-2-amine
PubChem CID171812187
Molecular FormulaC19H18BrF3N4O2S
Molecular Weight503.34 g/mol
Exact Mass502.03
IUPAC Name7-bromo-N-[2-(methylsulfinylmethyl)-6-(trifluoromethyl)-4-pyridinyl]-8-propan-2-yloxyquinazolin-2-amine
SMILESCC(C)Oc1c(Br)ccc2cnc(Nc3cc(CS(C)=O)nc(C(F)(F)F)c3)nc12
InChIInChI=1S/C19H18BrF3N4O2S/c1-10(2)29-17-14(20)5-4-11-8-24-18(27-16(11)17)26-12-6-13(9-30(3)28)25-15(7-12)19(21,22)23/h4-8,10H,9H2,1-3H3,(H,24,25,26,27)
InChIKeyDOOYYKCLOPCFTO-UHFFFAOYSA-N
XLogP5.22
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.34
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-bromo-N-[2-(methylsulfinylmethyl)-6-(trifluoromethyl)-4-pyridinyl]-8-propan-2-yloxyquinazolin-2-amine with MolForge

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Related Compounds

5-bromo-N-(4-fluorophenyl)-8-piperidin-4-yloxyquinazolin-2-amine
CID 67102272
5-bromo-N-(3-fluorophenyl)-8-piperidin-4-yloxyquinazolin-2-amine
CID 67102406
6-bromo-N-(4-fluorophenyl)-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-2-amine
CID 67102535
N-(3-bromo-4-fluorophenyl)-8-piperidin-4-yloxyquinazolin-2-amine
CID 67102852
N-[3-bromo-5-(trifluoromethyl)phenyl]-8-piperidin-4-yloxyquinazolin-2-amine
CID 67102859
8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[2-(methylsulfanylmethyl)-4-pyridinyl]-7-(trifluoromethyl)quinazolin-2-amine
CID 169088924
8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-fluoro-N-[2-(methylsulfanylmethyl)-4-pyridinyl]quinazolin-2-amine
CID 169088936
7-bromo-8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[3-fluoro-5-(methylsulfanylmethyl)phenyl]quinazolin-2-amine
CID 169088962
7-bromo-N-[4-fluoro-3-(methylsulfanylmethyl)phenyl]-8-propan-2-yloxyquinazolin-2-amine
CID 171812173
2-[[2-(Methylsulfinylmethyl)-6-(trifluoromethyl)-4-pyridinyl]amino]-8-propan-2-yloxyquinazoline-7-carbonitrile
CID 171812207
7-bromo-8-ethoxy-N-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]quinazolin-2-amine
CID 176669322
7-bromo-8-methoxy-N-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]quinazolin-2-amine
CID 176669354

Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-[2-(methylsulfinylmethyl)-6-(trifluoromethyl)-4-pyridinyl]-8-propan-2-yloxyquinazolin-2-amine?
The IUPAC name of 7-bromo-N-[2-(methylsulfinylmethyl)-6-(trifluoromethyl)-4-pyridinyl]-8-propan-2-yloxyquinazolin-2-amine (CID 171812187) is 7-bromo-N-[2-(methylsulfinylmethyl)-6-(trifluoromethyl)-4-pyridinyl]-8-propan-2-yloxyquinazolin-2-amine.
What is the SMILES notation for 7-bromo-N-[2-(methylsulfinylmethyl)-6-(trifluoromethyl)-4-pyridinyl]-8-propan-2-yloxyquinazolin-2-amine?
The canonical SMILES for 7-bromo-N-[2-(methylsulfinylmethyl)-6-(trifluoromethyl)-4-pyridinyl]-8-propan-2-yloxyquinazolin-2-amine is CC(C)Oc1c(Br)ccc2cnc(Nc3cc(CS(C)=O)nc(C(F)(F)F)c3)nc12.
What is the InChIKey of 7-bromo-N-[2-(methylsulfinylmethyl)-6-(trifluoromethyl)-4-pyridinyl]-8-propan-2-yloxyquinazolin-2-amine?
The InChIKey is DOOYYKCLOPCFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrF3N4O2S/c1-10(2)29-17-14(20)5-4-11-8-24-18(27-16(11)17)26-12-6-13(9-30(3)28)25-15(7-12)19(21,22)23/h4-8,10H,9H2,1-3H3,(H,24,25,26,27).
What are the key properties of 7-bromo-N-[2-(methylsulfinylmethyl)-6-(trifluoromethyl)-4-pyridinyl]-8-propan-2-yloxyquinazolin-2-amine?
7-bromo-N-[2-(methylsulfinylmethyl)-6-(trifluoromethyl)-4-pyridinyl]-8-propan-2-yloxyquinazolin-2-amine has a molecular weight of 503.34 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-[2-(methylsulfinylmethyl)-6-(trifluoromethyl)-4-pyridinyl]-8-propan-2-yloxyquinazolin-2-amine is sourced from PubChem (CID 171812187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).