2-[[2-(methylsulfinylmethyl)-6-(trifluoromethyl)-4-pyridinyl]amino]-8-propan-2-yloxyquinazoline-7-carbonitrile

C20H18F3N5O2S — CID 171812207

IUPAC2-[[2-(methylsulfinylmethyl)-6-(trifluoromethyl)-4-pyridinyl]amino]-8-propan-2-yloxyquinazoline-7-carbonitrile
SMILESCC(C)Oc1c(C#N)ccc2cnc(Nc3cc(CS(C)=O)nc(C(F)(F)F)c3)nc12
InChIInChI=1S/C20H18F3N5O2S/c1-11(2)30-18-12(8-24)4-5-13-9-25-19(28-17(13)18)27-14-6-15(10-31(3)29)26-16(7-14)20(21,22)23/h4-7,9,11H,10H2,1-3H3,(H,25,26,27,28)
InChIKeyNVQSGQLJCNTFEA-UHFFFAOYSA-N
MW449.46 g/mol
LogP4.32
Rot. Bonds6

About 2-[[2-(methylsulfinylmethyl)-6-(trifluoromethyl)-4-pyridinyl]amino]-8-propan-2-yloxyquinazoline-7-carbonitrile

2-[[2-(methylsulfinylmethyl)-6-(trifluoromethyl)-4-pyridinyl]amino]-8-propan-2-yloxyquinazoline-7-carbonitrile (PubChem CID 171812207) has the molecular formula C20H18F3N5O2S and a molecular weight of 449.46 g/mol. Its IUPAC name is 2-[[2-(methylsulfinylmethyl)-6-(trifluoromethyl)-4-pyridinyl]amino]-8-propan-2-yloxyquinazoline-7-carbonitrile.

Molecular Properties

Compound Name2-[[2-(methylsulfinylmethyl)-6-(trifluoromethyl)-4-pyridinyl]amino]-8-propan-2-yloxyquinazoline-7-carbonitrile
PubChem CID171812207
Molecular FormulaC20H18F3N5O2S
Molecular Weight449.46 g/mol
Exact Mass449.11
IUPAC Name2-[[2-(methylsulfinylmethyl)-6-(trifluoromethyl)-4-pyridinyl]amino]-8-propan-2-yloxyquinazoline-7-carbonitrile
SMILESCC(C)Oc1c(C#N)ccc2cnc(Nc3cc(CS(C)=O)nc(C(F)(F)F)c3)nc12
InChIInChI=1S/C20H18F3N5O2S/c1-11(2)30-18-12(8-24)4-5-13-9-25-19(28-17(13)18)27-14-6-15(10-31(3)29)26-16(7-14)20(21,22)23/h4-7,9,11H,10H2,1-3H3,(H,25,26,27,28)
InChIKeyNVQSGQLJCNTFEA-UHFFFAOYSA-N
XLogP4.32
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-fluoro-2-N-[2-methoxy-4-(methylsulfonylmethyl)phenyl]-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine
CID 163290766
6-fluoro-2-N-[2-methoxy-4-[(1R)-1-methylsulfonylethyl]phenyl]-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine
CID 164514647
4-[[7-[[Dimethyl(oxo)-lambda6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-3-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
CID 117793060
6-fluoro-2-N-[2-methoxy-4-[(1S)-1-methylsulfonylethyl]phenyl]-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine
CID 164514646
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[3-(quinolin-8-yloxymethyl)phenyl]acetamide
CID 134433614
7-[2-[4-(methylsulfonylmethyl)anilino]quinazolin-7-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine-8-carbonitrile
CID 172455429
8-Ethoxy-3-[(4-fluorophenyl)methyl]-7-pyrimidin-2-ylquinoline
CID 58763212
4-[[7-[6-Amino-4-(trifluoromethyl)pyridin-3-yl]-8-piperidin-4-yloxyquinazolin-2-yl]amino]benzenesulfonamide
CID 67101235
4-[[7-[6-Amino-5-(trifluoromethyl)pyridin-3-yl]-8-piperidin-4-yloxyquinazolin-2-yl]amino]benzenesulfonamide
CID 67101428
8-(1-propan-2-ylpiperidin-4-yl)oxy-N-[3-(trifluoromethyl)phenyl]quinazolin-2-amine
CID 67102731
N-[3-[2-(6-amino-3-pyridinyl)-8-ethoxy-4-morpholin-4-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide
CID 86272949
N-[3-[2-(6-amino-3-pyridinyl)-4-morpholin-4-yl-8-propan-2-yloxyquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide
CID 86273186

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(methylsulfinylmethyl)-6-(trifluoromethyl)-4-pyridinyl]amino]-8-propan-2-yloxyquinazoline-7-carbonitrile?
The IUPAC name of 2-[[2-(methylsulfinylmethyl)-6-(trifluoromethyl)-4-pyridinyl]amino]-8-propan-2-yloxyquinazoline-7-carbonitrile (CID 171812207) is 2-[[2-(methylsulfinylmethyl)-6-(trifluoromethyl)-4-pyridinyl]amino]-8-propan-2-yloxyquinazoline-7-carbonitrile.
What is the SMILES notation for 2-[[2-(methylsulfinylmethyl)-6-(trifluoromethyl)-4-pyridinyl]amino]-8-propan-2-yloxyquinazoline-7-carbonitrile?
The canonical SMILES for 2-[[2-(methylsulfinylmethyl)-6-(trifluoromethyl)-4-pyridinyl]amino]-8-propan-2-yloxyquinazoline-7-carbonitrile is CC(C)Oc1c(C#N)ccc2cnc(Nc3cc(CS(C)=O)nc(C(F)(F)F)c3)nc12.
What is the InChIKey of 2-[[2-(methylsulfinylmethyl)-6-(trifluoromethyl)-4-pyridinyl]amino]-8-propan-2-yloxyquinazoline-7-carbonitrile?
The InChIKey is NVQSGQLJCNTFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O2S/c1-11(2)30-18-12(8-24)4-5-13-9-25-19(28-17(13)18)27-14-6-15(10-31(3)29)26-16(7-14)20(21,22)23/h4-7,9,11H,10H2,1-3H3,(H,25,26,27,28).
What are the key properties of 2-[[2-(methylsulfinylmethyl)-6-(trifluoromethyl)-4-pyridinyl]amino]-8-propan-2-yloxyquinazoline-7-carbonitrile?
2-[[2-(methylsulfinylmethyl)-6-(trifluoromethyl)-4-pyridinyl]amino]-8-propan-2-yloxyquinazoline-7-carbonitrile has a molecular weight of 449.46 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(methylsulfinylmethyl)-6-(trifluoromethyl)-4-pyridinyl]amino]-8-propan-2-yloxyquinazoline-7-carbonitrile is sourced from PubChem (CID 171812207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).