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

C27H24F4N8O — CID 147799439

IUPAC6-[4-cyclopropyl-6-(2-fluoroethoxy)pyrimidin-5-yl]-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
SMILESCCn1cc(C(F)(F)F)nc1-c1ccc(Cn2ncc3cnc(-c4c(OCCF)ncnc4C4CC4)nc32)cc1
InChIInChI=1S/C27H24F4N8O/c1-2-38-14-20(27(29,30)31)36-24(38)18-5-3-16(4-6-18)13-39-25-19(12-35-39)11-32-23(37-25)21-22(17-7-8-17)33-15-34-26(21)40-10-9-28/h3-6,11-12,14-15,17H,2,7-10,13H2,1H3
InChIKeyHLFGDHKAVDGXTQ-UHFFFAOYSA-N
MW552.54 g/mol
LogP5.46
Rot. Bonds9

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

6-[4-cyclopropyl-6-(2-fluoroethoxy)pyrimidin-5-yl]-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine (PubChem CID 147799439) has the molecular formula C27H24F4N8O and a molecular weight of 552.54 g/mol. Its IUPAC name is 6-[4-cyclopropyl-6-(2-fluoroethoxy)pyrimidin-5-yl]-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name6-[4-cyclopropyl-6-(2-fluoroethoxy)pyrimidin-5-yl]-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
PubChem CID147799439
Molecular FormulaC27H24F4N8O
Molecular Weight552.54 g/mol
Exact Mass552.20
IUPAC Name6-[4-cyclopropyl-6-(2-fluoroethoxy)pyrimidin-5-yl]-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
SMILESCCn1cc(C(F)(F)F)nc1-c1ccc(Cn2ncc3cnc(-c4c(OCCF)ncnc4C4CC4)nc32)cc1
InChIInChI=1S/C27H24F4N8O/c1-2-38-14-20(27(29,30)31)36-24(38)18-5-3-16(4-6-18)13-39-25-19(12-35-39)11-32-23(37-25)21-22(17-7-8-17)33-15-34-26(21)40-10-9-28/h3-6,11-12,14-15,17H,2,7-10,13H2,1H3
InChIKeyHLFGDHKAVDGXTQ-UHFFFAOYSA-N
XLogP5.46
TPSA96.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.54
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 6-[4-cyclopropyl-6-(2-fluoroethoxy)pyrimidin-5-yl]-1-[[4-[1-ethyl-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-(2-fluoroethoxy)pyrimidin-5-yl]-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 6-[4-cyclopropyl-6-(2-fluoroethoxy)pyrimidin-5-yl]-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine (CID 147799439) is 6-[4-cyclopropyl-6-(2-fluoroethoxy)pyrimidin-5-yl]-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 6-[4-cyclopropyl-6-(2-fluoroethoxy)pyrimidin-5-yl]-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 6-[4-cyclopropyl-6-(2-fluoroethoxy)pyrimidin-5-yl]-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine is CCn1cc(C(F)(F)F)nc1-c1ccc(Cn2ncc3cnc(-c4c(OCCF)ncnc4C4CC4)nc32)cc1.
What is the InChIKey of 6-[4-cyclopropyl-6-(2-fluoroethoxy)pyrimidin-5-yl]-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
The InChIKey is HLFGDHKAVDGXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4N8O/c1-2-38-14-20(27(29,30)31)36-24(38)18-5-3-16(4-6-18)13-39-25-19(12-35-39)11-32-23(37-25)21-22(17-7-8-17)33-15-34-26(21)40-10-9-28/h3-6,11-12,14-15,17H,2,7-10,13H2,1H3.
What are the key properties of 6-[4-cyclopropyl-6-(2-fluoroethoxy)pyrimidin-5-yl]-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
6-[4-cyclopropyl-6-(2-fluoroethoxy)pyrimidin-5-yl]-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine has a molecular weight of 552.54 g/mol, XLogP of 5.46, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-cyclopropyl-6-(2-fluoroethoxy)pyrimidin-5-yl]-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 147799439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).