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

C26H21F5N8O — CID 150703694

IUPAC6-[4-cyclopropyl-6-(difluoromethoxy)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(OC(F)F)ncnc4C4CC4)nc32)cc1
InChIInChI=1S/C26H21F5N8O/c1-2-38-12-18(26(29,30)31)36-22(38)16-5-3-14(4-6-16)11-39-23-17(10-35-39)9-32-21(37-23)19-20(15-7-8-15)33-13-34-24(19)40-25(27)28/h3-6,9-10,12-13,15,25H,2,7-8,11H2,1H3
InChIKeyJMKKUXKKEJAVBV-UHFFFAOYSA-N
MW556.50 g/mol
LogP5.71
Rot. Bonds8

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

6-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine (PubChem CID 150703694) has the molecular formula C26H21F5N8O and a molecular weight of 556.50 g/mol. Its IUPAC name is 6-[4-cyclopropyl-6-(difluoromethoxy)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-(difluoromethoxy)pyrimidin-5-yl]-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
PubChem CID150703694
Molecular FormulaC26H21F5N8O
Molecular Weight556.50 g/mol
Exact Mass556.18
IUPAC Name6-[4-cyclopropyl-6-(difluoromethoxy)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(OC(F)F)ncnc4C4CC4)nc32)cc1
InChIInChI=1S/C26H21F5N8O/c1-2-38-12-18(26(29,30)31)36-22(38)16-5-3-14(4-6-16)11-39-23-17(10-35-39)9-32-21(37-23)19-20(15-7-8-15)33-13-34-24(19)40-25(27)28/h3-6,9-10,12-13,15,25H,2,7-8,11H2,1H3
InChIKeyJMKKUXKKEJAVBV-UHFFFAOYSA-N
XLogP5.71
TPSA96.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.50
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 6-[4-cyclopropyl-6-(difluoromethoxy)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-(difluoromethoxy)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-(difluoromethoxy)pyrimidin-5-yl]-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine (CID 150703694) is 6-[4-cyclopropyl-6-(difluoromethoxy)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-(difluoromethoxy)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-(difluoromethoxy)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(OC(F)F)ncnc4C4CC4)nc32)cc1.
What is the InChIKey of 6-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
The InChIKey is JMKKUXKKEJAVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F5N8O/c1-2-38-12-18(26(29,30)31)36-22(38)16-5-3-14(4-6-16)11-39-23-17(10-35-39)9-32-21(37-23)19-20(15-7-8-15)33-13-34-24(19)40-25(27)28/h3-6,9-10,12-13,15,25H,2,7-8,11H2,1H3.
What are the key properties of 6-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
6-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine has a molecular weight of 556.50 g/mol, XLogP of 5.71, 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-(difluoromethoxy)pyrimidin-5-yl]-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 150703694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).