1-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-[[3,5-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[4,3-d]pyrimidine

C25H19F5N8O — CID 164881205

IUPAC1-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-[[3,5-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[4,3-d]pyrimidine
SMILESCOc1ncnc(C2CC2)c1-n1nc(Cc2cc(F)c(-c3nc(C(F)(F)F)cn3C)c(F)c2)c2ncncc21
InChIInChI=1S/C25H19F5N8O/c1-37-9-18(25(28,29)30)35-23(37)19-14(26)5-12(6-15(19)27)7-16-21-17(8-31-10-32-21)38(36-16)22-20(13-3-4-13)33-11-34-24(22)39-2/h5-6,8-11,13H,3-4,7H2,1-2H3
InChIKeyHBIHFPZZJMBERD-UHFFFAOYSA-N
MW542.47 g/mol
LogP4.78
Rot. Bonds6

About 1-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-[[3,5-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[4,3-d]pyrimidine

1-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-[[3,5-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[4,3-d]pyrimidine (PubChem CID 164881205) has the molecular formula C25H19F5N8O and a molecular weight of 542.47 g/mol. Its IUPAC name is 1-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-[[3,5-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[4,3-d]pyrimidine.

Molecular Properties

Compound Name1-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-[[3,5-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[4,3-d]pyrimidine
PubChem CID164881205
Molecular FormulaC25H19F5N8O
Molecular Weight542.47 g/mol
Exact Mass542.16
IUPAC Name1-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-[[3,5-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[4,3-d]pyrimidine
SMILESCOc1ncnc(C2CC2)c1-n1nc(Cc2cc(F)c(-c3nc(C(F)(F)F)cn3C)c(F)c2)c2ncncc21
InChIInChI=1S/C25H19F5N8O/c1-37-9-18(25(28,29)30)35-23(37)19-14(26)5-12(6-15(19)27)7-16-21-17(8-31-10-32-21)38(36-16)22-20(13-3-4-13)33-11-34-24(22)39-2/h5-6,8-11,13H,3-4,7H2,1-2H3
InChIKeyHBIHFPZZJMBERD-UHFFFAOYSA-N
XLogP4.78
TPSA96.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.47
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-[[4-[1-(trideuteriomethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[4,3-d]pyrimidine
CID 164881102
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[3,5-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine
CID 171760225
5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2H-pyrazolo[4,3-d]pyrimidine
CID 164881451
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrrolo[2,1-f][1,2,4]triazine
CID 172584012
7-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2,4-dimethylpyrimido[5,4-e][1,2,4]triazin-3-one
CID 165400926
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-(difluoromethoxy)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrimidine
CID 172586423
4-cyclopropyl-6-methoxy-5-[4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrimidin-2-yl]pyrimidine
CID 172585633
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5,7-dimethyl-7H-pteridin-6-one
CID 165400903
CID 177004711
CID 177004711
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-(4-methylphenyl)sulfonyl-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrrolo[3,2-d]pyrimidine
CID 164881268
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[6-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]-3-pyridinyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrimidin-5-one
CID 162378251
5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-[[6-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]-5-fluoro-3-pyridinyl]methoxy]-2-methylpyrazolo[4,3-d]pyrimidine
CID 172584557

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-[[3,5-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[4,3-d]pyrimidine?
The IUPAC name of 1-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-[[3,5-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[4,3-d]pyrimidine (CID 164881205) is 1-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-[[3,5-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[4,3-d]pyrimidine.
What is the SMILES notation for 1-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-[[3,5-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[4,3-d]pyrimidine?
The canonical SMILES for 1-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-[[3,5-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[4,3-d]pyrimidine is COc1ncnc(C2CC2)c1-n1nc(Cc2cc(F)c(-c3nc(C(F)(F)F)cn3C)c(F)c2)c2ncncc21.
What is the InChIKey of 1-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-[[3,5-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[4,3-d]pyrimidine?
The InChIKey is HBIHFPZZJMBERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F5N8O/c1-37-9-18(25(28,29)30)35-23(37)19-14(26)5-12(6-15(19)27)7-16-21-17(8-31-10-32-21)38(36-16)22-20(13-3-4-13)33-11-34-24(22)39-2/h5-6,8-11,13H,3-4,7H2,1-2H3.
What are the key properties of 1-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-[[3,5-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[4,3-d]pyrimidine?
1-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-[[3,5-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[4,3-d]pyrimidine has a molecular weight of 542.47 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-[[3,5-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[4,3-d]pyrimidine is sourced from PubChem (CID 164881205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).