ethyl 8-methyl-6-oxo-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridine-4-carboxylate

C21H21F3N8O3 — CID 153355867

IUPACethyl 8-methyl-6-oxo-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridine-4-carboxylate
SMILESCCOC(=O)c1nc(NCc2cnn(Cc3ccc(C(F)(F)F)nc3)c2)nc2c1NC(=O)CN2C
InChIInChI=1S/C21H21F3N8O3/c1-3-35-19(34)17-16-18(31(2)11-15(33)28-16)30-20(29-17)26-7-13-8-27-32(10-13)9-12-4-5-14(25-6-12)21(22,23)24/h4-6,8,10H,3,7,9,11H2,1-2H3,(H,28,33)(H,26,29,30)
InChIKeyTZAPUGRTJQTPNF-UHFFFAOYSA-N
MW490.45 g/mol
LogP2.31
Rot. Bonds7

About ethyl 8-methyl-6-oxo-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridine-4-carboxylate

ethyl 8-methyl-6-oxo-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridine-4-carboxylate (PubChem CID 153355867) has the molecular formula C21H21F3N8O3 and a molecular weight of 490.45 g/mol. Its IUPAC name is ethyl 8-methyl-6-oxo-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 8-methyl-6-oxo-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridine-4-carboxylate
PubChem CID153355867
Molecular FormulaC21H21F3N8O3
Molecular Weight490.45 g/mol
Exact Mass490.17
IUPAC Nameethyl 8-methyl-6-oxo-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridine-4-carboxylate
SMILESCCOC(=O)c1nc(NCc2cnn(Cc3ccc(C(F)(F)F)nc3)c2)nc2c1NC(=O)CN2C
InChIInChI=1S/C21H21F3N8O3/c1-3-35-19(34)17-16-18(31(2)11-15(33)28-16)30-20(29-17)26-7-13-8-27-32(10-13)9-12-4-5-14(25-6-12)21(22,23)24/h4-6,8,10H,3,7,9,11H2,1-2H3,(H,28,33)(H,26,29,30)
InChIKeyTZAPUGRTJQTPNF-UHFFFAOYSA-N
XLogP2.31
TPSA127.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.45
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 8-methyl-6-oxo-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridine-4-carboxylate with MolForge

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Related Compounds

4-methyl-8-propyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 146203238
(7R)-7-ethyl-4,8-dimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one;methane
CID 161040864
4,8-dimethyl-2-[[1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one;methoxyethane
CID 153355531
4,7,7,8-tetramethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5H-pteridin-6-one
CID 146194176
methane;(7R)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 160575076
(7S)-4,8-dimethyl-7-[1-[(2-methylpropan-2-yl)oxy]ethyl]-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 146194285
methanethiol;(7S)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 153355446
(7R)-7-(methoxymethyl)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5H-pteridin-6-one
CID 146202308
7-cyclobutyl-4,8-dimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 146202451
7-[[1-[(6-tert-butyl-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one
CID 146203186
(7S)-7,8-dimethyl-4-(trideuteriomethyl)-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 146194132
(7S)-8-methyl-7-(trideuteriomethyl)-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 153444649

Frequently Asked Questions

What is the IUPAC name of ethyl 8-methyl-6-oxo-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridine-4-carboxylate?
The IUPAC name of ethyl 8-methyl-6-oxo-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridine-4-carboxylate (CID 153355867) is ethyl 8-methyl-6-oxo-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridine-4-carboxylate.
What is the SMILES notation for ethyl 8-methyl-6-oxo-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridine-4-carboxylate?
The canonical SMILES for ethyl 8-methyl-6-oxo-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridine-4-carboxylate is CCOC(=O)c1nc(NCc2cnn(Cc3ccc(C(F)(F)F)nc3)c2)nc2c1NC(=O)CN2C.
What is the InChIKey of ethyl 8-methyl-6-oxo-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridine-4-carboxylate?
The InChIKey is TZAPUGRTJQTPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N8O3/c1-3-35-19(34)17-16-18(31(2)11-15(33)28-16)30-20(29-17)26-7-13-8-27-32(10-13)9-12-4-5-14(25-6-12)21(22,23)24/h4-6,8,10H,3,7,9,11H2,1-2H3,(H,28,33)(H,26,29,30).
What are the key properties of ethyl 8-methyl-6-oxo-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridine-4-carboxylate?
ethyl 8-methyl-6-oxo-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridine-4-carboxylate has a molecular weight of 490.45 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-methyl-6-oxo-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridine-4-carboxylate is sourced from PubChem (CID 153355867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).