(7R)-7-(methoxymethyl)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5H-pteridin-6-one

C22H25F3N8O2 — CID 146202308

IUPAC(7R)-7-(methoxymethyl)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5H-pteridin-6-one
SMILESCOC[C@]1(C)C(=O)Nc2c(C)nc(NCc3cnn(Cc4ccc(C(F)(F)F)nc4)c3)nc2N1C
InChIInChI=1S/C22H25F3N8O2/c1-13-17-18(32(3)21(2,12-35-4)19(34)30-17)31-20(29-13)27-8-15-9-28-33(11-15)10-14-5-6-16(26-7-14)22(23,24)25/h5-7,9,11H,8,10,12H2,1-4H3,(H,30,34)(H,27,29,31)/t21-/m1/s1
InChIKeyNPZNKXKMCUIKRS-OAQYLSRUSA-N
MW490.49 g/mol
LogP2.85
Rot. Bonds7

About (7R)-7-(methoxymethyl)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5H-pteridin-6-one

(7R)-7-(methoxymethyl)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5H-pteridin-6-one (PubChem CID 146202308) has the molecular formula C22H25F3N8O2 and a molecular weight of 490.49 g/mol. Its IUPAC name is (7R)-7-(methoxymethyl)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5H-pteridin-6-one.

Molecular Properties

Compound Name(7R)-7-(methoxymethyl)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5H-pteridin-6-one
PubChem CID146202308
Molecular FormulaC22H25F3N8O2
Molecular Weight490.49 g/mol
Exact Mass490.21
IUPAC Name(7R)-7-(methoxymethyl)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5H-pteridin-6-one
SMILESCOC[C@]1(C)C(=O)Nc2c(C)nc(NCc3cnn(Cc4ccc(C(F)(F)F)nc4)c3)nc2N1C
InChIInChI=1S/C22H25F3N8O2/c1-13-17-18(32(3)21(2,12-35-4)19(34)30-17)31-20(29-13)27-8-15-9-28-33(11-15)10-14-5-6-16(26-7-14)22(23,24)25/h5-7,9,11H,8,10,12H2,1-4H3,(H,30,34)(H,27,29,31)/t21-/m1/s1
InChIKeyNPZNKXKMCUIKRS-OAQYLSRUSA-N
XLogP2.85
TPSA110.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.49
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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
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-ethyl-4,8-dimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one;methane
CID 161040864
(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
4-methyl-8-propyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 146203238
7-cyclobutyl-4,8-dimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 146202451
(7S)-7,8-dimethyl-4-(trideuteriomethyl)-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 146194132
4,7,8-trimethyl-2-[[1-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 146195261
ethyl 8-methyl-6-oxo-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridine-4-carboxylate
CID 153355867
(7S)-8-methyl-7-(trideuteriomethyl)-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 153444649
(7S)-7-(2-methoxyethyl)-4,8-dimethyl-2-[[1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 146194039

Frequently Asked Questions

What is the IUPAC name of (7R)-7-(methoxymethyl)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5H-pteridin-6-one?
The IUPAC name of (7R)-7-(methoxymethyl)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5H-pteridin-6-one (CID 146202308) is (7R)-7-(methoxymethyl)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5H-pteridin-6-one.
What is the SMILES notation for (7R)-7-(methoxymethyl)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5H-pteridin-6-one?
The canonical SMILES for (7R)-7-(methoxymethyl)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5H-pteridin-6-one is COC[C@]1(C)C(=O)Nc2c(C)nc(NCc3cnn(Cc4ccc(C(F)(F)F)nc4)c3)nc2N1C.
What is the InChIKey of (7R)-7-(methoxymethyl)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5H-pteridin-6-one?
The InChIKey is NPZNKXKMCUIKRS-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H25F3N8O2/c1-13-17-18(32(3)21(2,12-35-4)19(34)30-17)31-20(29-13)27-8-15-9-28-33(11-15)10-14-5-6-16(26-7-14)22(23,24)25/h5-7,9,11H,8,10,12H2,1-4H3,(H,30,34)(H,27,29,31)/t21-/m1/s1.
What are the key properties of (7R)-7-(methoxymethyl)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5H-pteridin-6-one?
(7R)-7-(methoxymethyl)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5H-pteridin-6-one has a molecular weight of 490.49 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-(methoxymethyl)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5H-pteridin-6-one is sourced from PubChem (CID 146202308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).