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

C26H23F3N8O2 — CID 147550249

IUPAC6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[5-ethoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
SMILESCCOc1cc(C(F)(F)F)nn1-c1ccc(Cn2ncc3cnc(-c4c(OC)ncnc4C4CC4)nc32)cc1
InChIInChI=1S/C26H23F3N8O2/c1-3-39-20-10-19(26(27,28)29)35-37(20)18-8-4-15(5-9-18)13-36-24-17(12-33-36)11-30-23(34-24)21-22(16-6-7-16)31-14-32-25(21)38-2/h4-5,8-12,14,16H,3,6-7,13H2,1-2H3
InChIKeyFQQARUUBJVXCIF-UHFFFAOYSA-N
MW536.52 g/mol
LogP4.82
Rot. Bonds8

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

6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[5-ethoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine (PubChem CID 147550249) has the molecular formula C26H23F3N8O2 and a molecular weight of 536.52 g/mol. Its IUPAC name is 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[5-ethoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[5-ethoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
PubChem CID147550249
Molecular FormulaC26H23F3N8O2
Molecular Weight536.52 g/mol
Exact Mass536.19
IUPAC Name6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[5-ethoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
SMILESCCOc1cc(C(F)(F)F)nn1-c1ccc(Cn2ncc3cnc(-c4c(OC)ncnc4C4CC4)nc32)cc1
InChIInChI=1S/C26H23F3N8O2/c1-3-39-20-10-19(26(27,28)29)35-37(20)18-8-4-15(5-9-18)13-36-24-17(12-33-36)11-30-23(34-24)21-22(16-6-7-16)31-14-32-25(21)38-2/h4-5,8-12,14,16H,3,6-7,13H2,1-2H3
InChIKeyFQQARUUBJVXCIF-UHFFFAOYSA-N
XLogP4.82
TPSA105.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.52
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[5-ethoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[5-ethoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine (CID 147550249) is 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[5-ethoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[5-ethoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[5-ethoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine is CCOc1cc(C(F)(F)F)nn1-c1ccc(Cn2ncc3cnc(-c4c(OC)ncnc4C4CC4)nc32)cc1.
What is the InChIKey of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[5-ethoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
The InChIKey is FQQARUUBJVXCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N8O2/c1-3-39-20-10-19(26(27,28)29)35-37(20)18-8-4-15(5-9-18)13-36-24-17(12-33-36)11-30-23(34-24)21-22(16-6-7-16)31-14-32-25(21)38-2/h4-5,8-12,14,16H,3,6-7,13H2,1-2H3.
What are the key properties of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[5-ethoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[5-ethoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine has a molecular weight of 536.52 g/mol, XLogP of 4.82, 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)-1-[[4-[5-ethoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 147550249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).