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

C28H27F3N8O2 — CID 147313843

IUPAC6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-methoxy-1-[[4-[1-propan-2-yl-2-(trifluoromethyl)imidazol-4-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
SMILESCOc1ncnc(C2CC2)c1-c1ncc2c(OC)nn(Cc3ccc(-c4cn(C(C)C)c(C(F)(F)F)n4)cc3)c2n1
InChIInChI=1S/C28H27F3N8O2/c1-15(2)38-13-20(35-27(38)28(29,30)31)17-7-5-16(6-8-17)12-39-24-19(25(37-39)40-3)11-32-23(36-24)21-22(18-9-10-18)33-14-34-26(21)41-4/h5-8,11,13-15,18H,9-10,12H2,1-4H3
InChIKeyCYMCHYIPVKFJQX-UHFFFAOYSA-N
MW564.57 g/mol
LogP5.69
Rot. Bonds8

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

6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-methoxy-1-[[4-[1-propan-2-yl-2-(trifluoromethyl)imidazol-4-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine (PubChem CID 147313843) has the molecular formula C28H27F3N8O2 and a molecular weight of 564.57 g/mol. Its IUPAC name is 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-methoxy-1-[[4-[1-propan-2-yl-2-(trifluoromethyl)imidazol-4-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-methoxy-1-[[4-[1-propan-2-yl-2-(trifluoromethyl)imidazol-4-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
PubChem CID147313843
Molecular FormulaC28H27F3N8O2
Molecular Weight564.57 g/mol
Exact Mass564.22
IUPAC Name6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-methoxy-1-[[4-[1-propan-2-yl-2-(trifluoromethyl)imidazol-4-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
SMILESCOc1ncnc(C2CC2)c1-c1ncc2c(OC)nn(Cc3ccc(-c4cn(C(C)C)c(C(F)(F)F)n4)cc3)c2n1
InChIInChI=1S/C28H27F3N8O2/c1-15(2)38-13-20(35-27(38)28(29,30)31)17-7-5-16(6-8-17)12-39-24-19(25(37-39)40-3)11-32-23(36-24)21-22(18-9-10-18)33-14-34-26(21)41-4/h5-8,11,13-15,18H,9-10,12H2,1-4H3
InChIKeyCYMCHYIPVKFJQX-UHFFFAOYSA-N
XLogP5.69
TPSA105.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.57
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-methoxy-1-[[4-[1-propan-2-yl-2-(trifluoromethyl)imidazol-4-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)-3-methoxy-1-[[4-[1-propan-2-yl-2-(trifluoromethyl)imidazol-4-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-methoxy-1-[[4-[1-propan-2-yl-2-(trifluoromethyl)imidazol-4-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine (CID 147313843) is 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-methoxy-1-[[4-[1-propan-2-yl-2-(trifluoromethyl)imidazol-4-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-methoxy-1-[[4-[1-propan-2-yl-2-(trifluoromethyl)imidazol-4-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-methoxy-1-[[4-[1-propan-2-yl-2-(trifluoromethyl)imidazol-4-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine is COc1ncnc(C2CC2)c1-c1ncc2c(OC)nn(Cc3ccc(-c4cn(C(C)C)c(C(F)(F)F)n4)cc3)c2n1.
What is the InChIKey of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-methoxy-1-[[4-[1-propan-2-yl-2-(trifluoromethyl)imidazol-4-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
The InChIKey is CYMCHYIPVKFJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N8O2/c1-15(2)38-13-20(35-27(38)28(29,30)31)17-7-5-16(6-8-17)12-39-24-19(25(37-39)40-3)11-32-23(36-24)21-22(18-9-10-18)33-14-34-26(21)41-4/h5-8,11,13-15,18H,9-10,12H2,1-4H3.
What are the key properties of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-methoxy-1-[[4-[1-propan-2-yl-2-(trifluoromethyl)imidazol-4-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-methoxy-1-[[4-[1-propan-2-yl-2-(trifluoromethyl)imidazol-4-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine has a molecular weight of 564.57 g/mol, XLogP of 5.69, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-methoxy-1-[[4-[1-propan-2-yl-2-(trifluoromethyl)imidazol-4-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 147313843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).