1-[2-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]-2-[3-(trifluoromethyl)phenyl]ethanone

C21H18F3N5O — CID 153214163

IUPAC1-[2-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESNc1ncc2c(n1)CCN(c1cc(C(=O)Cc3cccc(C(F)(F)F)c3)ccn1)C2
InChIInChI=1S/C21H18F3N5O/c22-21(23,24)16-3-1-2-13(8-16)9-18(30)14-4-6-26-19(10-14)29-7-5-17-15(12-29)11-27-20(25)28-17/h1-4,6,8,10-11H,5,7,9,12H2,(H2,25,27,28)
InChIKeyWMJJMUURPCANNN-UHFFFAOYSA-N
MW413.40 g/mol
LogP3.46
Rot. Bonds4

About 1-[2-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]-2-[3-(trifluoromethyl)phenyl]ethanone

1-[2-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]-2-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 153214163) has the molecular formula C21H18F3N5O and a molecular weight of 413.40 g/mol. Its IUPAC name is 1-[2-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]-2-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]-2-[3-(trifluoromethyl)phenyl]ethanone
PubChem CID153214163
Molecular FormulaC21H18F3N5O
Molecular Weight413.40 g/mol
Exact Mass413.15
IUPAC Name1-[2-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESNc1ncc2c(n1)CCN(c1cc(C(=O)Cc3cccc(C(F)(F)F)c3)ccn1)C2
InChIInChI=1S/C21H18F3N5O/c22-21(23,24)16-3-1-2-13(8-16)9-18(30)14-4-6-26-19(10-14)29-7-5-17-15(12-29)11-27-20(25)28-17/h1-4,6,8,10-11H,5,7,9,12H2,(H2,25,27,28)
InChIKeyWMJJMUURPCANNN-UHFFFAOYSA-N
XLogP3.46
TPSA85.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[2-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]-2-[3-(trifluoromethyl)phenyl]ethanone with MolForge

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Related Compounds

BPKDi
CID 46901383
N-(4-methyl-3-(1-methyl-7-(6-methylpyridin-3-ylamino)-2-oxo-1,2-dihydropyrimido(4,5-d)pyrimidin-3(4H)-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 11478363
7-Amino-1-methyl-3-[5-[[3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-3,4-dihydropyrimido[4,5-d]pyrimidine-2(1H)-one
CID 10062694
N-{3-[3-(Dimethylamino)propyl]-5-(Trifluoromethyl)phenyl}-4-Methyl-3-[(3-Pyrimidin-4-Ylpyridin-2-Yl)amino]benzamide
CID 11497471
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-ylamino)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 11518031
N-{4-Methyl-3-[(3-pyrimidin-4-ylpyridin-2-YL)amino]phenyl}-3-(trifluoromethyl)benzamide
CID 16040281
VX-984
CID 72188357
Type II inhibitor, 2
CID 11518032
[4-Amino-2-[4-(4-methylpiperazin-1-yl)phenylamino]pyrimidin-5-yl](3-fluorophenyl)methanone
CID 11975201
2,4-Diamino-5-ketopyrimidine 20
CID 11975202
4-Pyrimidinecarboxamide,2-amino-6-(3-methylphenyl)-n-(2-pyridinylmethyl)-
CID 44520948
4-Pyrimidinecarboxamide,2-amino-6-(3-methylphenyl)-n-[(3-methyl-2-pyridinyl)methyl]-
CID 44520961

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[2-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]-2-[3-(trifluoromethyl)phenyl]ethanone (CID 153214163) is 1-[2-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]-2-[3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[2-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[2-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]-2-[3-(trifluoromethyl)phenyl]ethanone is Nc1ncc2c(n1)CCN(c1cc(C(=O)Cc3cccc(C(F)(F)F)c3)ccn1)C2.
What is the InChIKey of 1-[2-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is WMJJMUURPCANNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O/c22-21(23,24)16-3-1-2-13(8-16)9-18(30)14-4-6-26-19(10-14)29-7-5-17-15(12-29)11-27-20(25)28-17/h1-4,6,8,10-11H,5,7,9,12H2,(H2,25,27,28).
What are the key properties of 1-[2-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]-2-[3-(trifluoromethyl)phenyl]ethanone?
1-[2-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]-2-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 413.40 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]-2-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 153214163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).