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

C27H25F3N8O2 — CID 151651505

IUPAC6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-methoxypyrazolo[3,4-d]pyrimidine
SMILESCCn1cc(C(F)(F)F)nc1-c1ccc(Cn2nc(OC)c3cnc(-c4c(OC)ncnc4C4CC4)nc32)cc1
InChIInChI=1S/C27H25F3N8O2/c1-4-37-13-19(27(28,29)30)34-23(37)17-7-5-15(6-8-17)12-38-24-18(25(36-38)39-2)11-31-22(35-24)20-21(16-9-10-16)32-14-33-26(20)40-3/h5-8,11,13-14,16H,4,9-10,12H2,1-3H3
InChIKeyQUPLOCSTLZVUIE-UHFFFAOYSA-N
MW550.55 g/mol
LogP5.13
Rot. Bonds8

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

6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-methoxypyrazolo[3,4-d]pyrimidine (PubChem CID 151651505) has the molecular formula C27H25F3N8O2 and a molecular weight of 550.55 g/mol. Its IUPAC name is 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-methoxypyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-methoxypyrazolo[3,4-d]pyrimidine
PubChem CID151651505
Molecular FormulaC27H25F3N8O2
Molecular Weight550.55 g/mol
Exact Mass550.21
IUPAC Name6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-methoxypyrazolo[3,4-d]pyrimidine
SMILESCCn1cc(C(F)(F)F)nc1-c1ccc(Cn2nc(OC)c3cnc(-c4c(OC)ncnc4C4CC4)nc32)cc1
InChIInChI=1S/C27H25F3N8O2/c1-4-37-13-19(27(28,29)30)34-23(37)17-7-5-15(6-8-17)12-38-24-18(25(36-38)39-2)11-31-22(35-24)20-21(16-9-10-16)32-14-33-26(20)40-3/h5-8,11,13-14,16H,4,9-10,12H2,1-3H3
InChIKeyQUPLOCSTLZVUIE-UHFFFAOYSA-N
XLogP5.13
TPSA105.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.55
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-methoxypyrazolo[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-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-methoxypyrazolo[3,4-d]pyrimidine?
The IUPAC name of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-methoxypyrazolo[3,4-d]pyrimidine (CID 151651505) is 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-methoxypyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-methoxypyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-methoxypyrazolo[3,4-d]pyrimidine is CCn1cc(C(F)(F)F)nc1-c1ccc(Cn2nc(OC)c3cnc(-c4c(OC)ncnc4C4CC4)nc32)cc1.
What is the InChIKey of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-methoxypyrazolo[3,4-d]pyrimidine?
The InChIKey is QUPLOCSTLZVUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N8O2/c1-4-37-13-19(27(28,29)30)34-23(37)17-7-5-15(6-8-17)12-38-24-18(25(36-38)39-2)11-31-22(35-24)20-21(16-9-10-16)32-14-33-26(20)40-3/h5-8,11,13-14,16H,4,9-10,12H2,1-3H3.
What are the key properties of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-methoxypyrazolo[3,4-d]pyrimidine?
6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-methoxypyrazolo[3,4-d]pyrimidine has a molecular weight of 550.55 g/mol, XLogP of 5.13, 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-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-methoxypyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 151651505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).