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

C25H21F3N8O — CID 151526121

IUPAC6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-(trideuteriomethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
SMILES[2H]C([2H])([2H])n1cc(C(F)(F)F)nc1-c1ccc(Cn2ncc3cnc(-c4c(OC)ncnc4C4CC4)nc32)cc1
InChIInChI=1S/C25H21F3N8O/c1-35-12-18(25(26,27)28)33-22(35)16-5-3-14(4-6-16)11-36-23-17(10-32-36)9-29-21(34-23)19-20(15-7-8-15)30-13-31-24(19)37-2/h3-6,9-10,12-13,15H,7-8,11H2,1-2H3/i1D3
InChIKeyPVMLMBZHJPOSHL-FIBGUPNXSA-N
MW509.51 g/mol
LogP4.64
Rot. Bonds7

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

6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-(trideuteriomethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine (PubChem CID 151526121) has the molecular formula C25H21F3N8O and a molecular weight of 509.51 g/mol. Its IUPAC name is 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-(trideuteriomethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-(trideuteriomethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
PubChem CID151526121
Molecular FormulaC25H21F3N8O
Molecular Weight509.51 g/mol
Exact Mass509.20
IUPAC Name6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-(trideuteriomethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
SMILES[2H]C([2H])([2H])n1cc(C(F)(F)F)nc1-c1ccc(Cn2ncc3cnc(-c4c(OC)ncnc4C4CC4)nc32)cc1
InChIInChI=1S/C25H21F3N8O/c1-35-12-18(25(26,27)28)33-22(35)16-5-3-14(4-6-16)11-36-23-17(10-32-36)9-29-21(34-23)19-20(15-7-8-15)30-13-31-24(19)37-2/h3-6,9-10,12-13,15H,7-8,11H2,1-2H3/i1D3
InChIKeyPVMLMBZHJPOSHL-FIBGUPNXSA-N
XLogP4.64
TPSA96.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.51
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-(trideuteriomethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-(trideuteriomethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine (CID 151526121) is 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-(trideuteriomethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-(trideuteriomethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-(trideuteriomethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine is [2H]C([2H])([2H])n1cc(C(F)(F)F)nc1-c1ccc(Cn2ncc3cnc(-c4c(OC)ncnc4C4CC4)nc32)cc1.
What is the InChIKey of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-(trideuteriomethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
The InChIKey is PVMLMBZHJPOSHL-FIBGUPNXSA-N. The full InChI is InChI=1S/C25H21F3N8O/c1-35-12-18(25(26,27)28)33-22(35)16-5-3-14(4-6-16)11-36-23-17(10-32-36)9-29-21(34-23)19-20(15-7-8-15)30-13-31-24(19)37-2/h3-6,9-10,12-13,15H,7-8,11H2,1-2H3/i1D3.
What are the key properties of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-(trideuteriomethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-(trideuteriomethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine has a molecular weight of 509.51 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-(trideuteriomethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 151526121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).