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

C26H22F4N8O — CID 151958236

IUPAC6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-(2-fluoroethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
SMILESCOc1ncnc(C2CC2)c1-c1ncc2cnn(Cc3ccc(-c4nc(C(F)(F)F)cn4CCF)cc3)c2n1
InChIInChI=1S/C26H22F4N8O/c1-39-25-20(21(16-6-7-16)32-14-33-25)22-31-10-18-11-34-38(24(18)36-22)12-15-2-4-17(5-3-15)23-35-19(26(28,29)30)13-37(23)9-8-27/h2-5,10-11,13-14,16H,6-9,12H2,1H3
InChIKeyTYCALOZFRDAUAZ-UHFFFAOYSA-N
MW538.51 g/mol
LogP5.07
Rot. Bonds8

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

6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-(2-fluoroethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine (PubChem CID 151958236) has the molecular formula C26H22F4N8O and a molecular weight of 538.51 g/mol. Its IUPAC name is 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-(2-fluoroethyl)-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-(2-fluoroethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
PubChem CID151958236
Molecular FormulaC26H22F4N8O
Molecular Weight538.51 g/mol
Exact Mass538.19
IUPAC Name6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-(2-fluoroethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
SMILESCOc1ncnc(C2CC2)c1-c1ncc2cnn(Cc3ccc(-c4nc(C(F)(F)F)cn4CCF)cc3)c2n1
InChIInChI=1S/C26H22F4N8O/c1-39-25-20(21(16-6-7-16)32-14-33-25)22-31-10-18-11-34-38(24(18)36-22)12-15-2-4-17(5-3-15)23-35-19(26(28,29)30)13-37(23)9-8-27/h2-5,10-11,13-14,16H,6-9,12H2,1H3
InChIKeyTYCALOZFRDAUAZ-UHFFFAOYSA-N
XLogP5.07
TPSA96.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.51
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-(2-fluoroethyl)-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-(2-fluoroethyl)-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-(2-fluoroethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine (CID 151958236) is 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-(2-fluoroethyl)-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-(2-fluoroethyl)-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-(2-fluoroethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine is COc1ncnc(C2CC2)c1-c1ncc2cnn(Cc3ccc(-c4nc(C(F)(F)F)cn4CCF)cc3)c2n1.
What is the InChIKey of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-(2-fluoroethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
The InChIKey is TYCALOZFRDAUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N8O/c1-39-25-20(21(16-6-7-16)32-14-33-25)22-31-10-18-11-34-38(24(18)36-22)12-15-2-4-17(5-3-15)23-35-19(26(28,29)30)13-37(23)9-8-27/h2-5,10-11,13-14,16H,6-9,12H2,1H3.
What are the key properties of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-(2-fluoroethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-(2-fluoroethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine has a molecular weight of 538.51 g/mol, XLogP of 5.07, 8 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-(2-fluoroethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 151958236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).