4-[[2-methoxy-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]benzonitrile

C21H13F3N6O — CID 174467133

IUPAC4-[[2-methoxy-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]benzonitrile
SMILESCOc1nc(Nc2ccc(C#N)cc2)c2ncc(-c3ncccc3C(F)(F)F)cc2n1
InChIInChI=1S/C21H13F3N6O/c1-31-20-29-16-9-13(17-15(21(22,23)24)3-2-8-26-17)11-27-18(16)19(30-20)28-14-6-4-12(10-25)5-7-14/h2-9,11H,1H3,(H,28,29,30)
InChIKeyKWCWKJMLMPFRAY-UHFFFAOYSA-N
MW422.37 g/mol
LogP4.73
Rot. Bonds4

About 4-[[2-methoxy-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]benzonitrile

4-[[2-methoxy-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]benzonitrile (PubChem CID 174467133) has the molecular formula C21H13F3N6O and a molecular weight of 422.37 g/mol. Its IUPAC name is 4-[[2-methoxy-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[2-methoxy-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]benzonitrile
PubChem CID174467133
Molecular FormulaC21H13F3N6O
Molecular Weight422.37 g/mol
Exact Mass422.11
IUPAC Name4-[[2-methoxy-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]benzonitrile
SMILESCOc1nc(Nc2ccc(C#N)cc2)c2ncc(-c3ncccc3C(F)(F)F)cc2n1
InChIInChI=1S/C21H13F3N6O/c1-31-20-29-16-9-13(17-15(21(22,23)24)3-2-8-26-17)11-27-18(16)19(30-20)28-14-6-4-12(10-25)5-7-14/h2-9,11H,1H3,(H,28,29,30)
InChIKeyKWCWKJMLMPFRAY-UHFFFAOYSA-N
XLogP4.73
TPSA96.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.37
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-methoxy-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 4-[[2-methoxy-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]benzonitrile (CID 174467133) is 4-[[2-methoxy-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[2-methoxy-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 4-[[2-methoxy-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]benzonitrile is COc1nc(Nc2ccc(C#N)cc2)c2ncc(-c3ncccc3C(F)(F)F)cc2n1.
What is the InChIKey of 4-[[2-methoxy-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is KWCWKJMLMPFRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N6O/c1-31-20-29-16-9-13(17-15(21(22,23)24)3-2-8-26-17)11-27-18(16)19(30-20)28-14-6-4-12(10-25)5-7-14/h2-9,11H,1H3,(H,28,29,30).
What are the key properties of 4-[[2-methoxy-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]benzonitrile?
4-[[2-methoxy-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 422.37 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methoxy-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 174467133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).