methyl 6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate

C22H17F3N6O2 — CID 118545119

IUPACmethyl 6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Nc2ncnc3c2CCN(c2ccc(C#N)c(C(F)(F)F)c2)C3)nc1
InChIInChI=1S/C22H17F3N6O2/c1-33-21(32)14-3-5-19(27-10-14)30-20-16-6-7-31(11-18(16)28-12-29-20)15-4-2-13(9-26)17(8-15)22(23,24)25/h2-5,8,10,12H,6-7,11H2,1H3,(H,27,28,29,30)
InChIKeyDTXDQUDBCDPRLD-UHFFFAOYSA-N
MW454.41 g/mol
LogP3.85
Rot. Bonds4

About methyl 6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate

methyl 6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate (PubChem CID 118545119) has the molecular formula C22H17F3N6O2 and a molecular weight of 454.41 g/mol. Its IUPAC name is methyl 6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate
PubChem CID118545119
Molecular FormulaC22H17F3N6O2
Molecular Weight454.41 g/mol
Exact Mass454.14
IUPAC Namemethyl 6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Nc2ncnc3c2CCN(c2ccc(C#N)c(C(F)(F)F)c2)C3)nc1
InChIInChI=1S/C22H17F3N6O2/c1-33-21(32)14-3-5-19(27-10-14)30-20-16-6-7-31(11-18(16)28-12-29-20)15-4-2-13(9-26)17(8-15)22(23,24)25/h2-5,8,10,12H,6-7,11H2,1H3,(H,27,28,29,30)
InChIKeyDTXDQUDBCDPRLD-UHFFFAOYSA-N
XLogP3.85
TPSA104.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.41
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate with MolForge

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Related Compounds

2-[6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-3-pyridinyl]acetic acid
CID 118545087
2-[6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-3-pyridinyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 118545147
4-[4-[(5-nitro-3,4-dihydropyridin-2-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(trifluoromethyl)benzonitrile
CID 118545144
4-(4-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)benzonitrile
CID 118545178
2-[[7-[4-isocyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]pyrimidine-5-carboxylic acid
CID 140734922
4-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)benzonitrile;4-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)-5H-1,3-thiazole-5-carboxamide
CID 122483704
2-[[7-[4-cyano-3-(fluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2-hydroxy-2-methylpropyl)pyrimidine-5-carboxamide
CID 122500469
N-amino-N-[1-[[6-[[7-(3-chloro-4-cyanophenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-3-pyridinyl]oxy]-2-methylpropan-2-yl]-N'-(methylamino)methanimidamide
CID 126747680
ethyl 2-[[7-[4-isocyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-1,3-oxazole-4-carboxylate
CID 140734913
2-bromo-4-[4-[[5-(2-hydroxypropan-2-yl)-4-methyl-3,4-dihydropyridin-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile
CID 126747668
2-(fluoromethyl)-4-[4-(1,2,4-thiadiazol-5-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile
CID 122500489
tert-butyl 4-[6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 162681765

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate (CID 118545119) is methyl 6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate is COC(=O)c1ccc(Nc2ncnc3c2CCN(c2ccc(C#N)c(C(F)(F)F)c2)C3)nc1.
What is the InChIKey of methyl 6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate?
The InChIKey is DTXDQUDBCDPRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N6O2/c1-33-21(32)14-3-5-19(27-10-14)30-20-16-6-7-31(11-18(16)28-12-29-20)15-4-2-13(9-26)17(8-15)22(23,24)25/h2-5,8,10,12H,6-7,11H2,1H3,(H,27,28,29,30).
What are the key properties of methyl 6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate?
methyl 6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate has a molecular weight of 454.41 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 118545119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).