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

C27H24BrF3N8O2 — CID 154953532

IUPAC1-[(1S)-1-[4-[5-bromo-1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-methoxypyrazolo[3,4-d]pyrimidine
SMILESCOc1ncnc(C2CC2)c1-c1ncc2c(OC)nn([C@@H](C)c3ccc(-c4nc(C(F)(F)F)c(Br)n4C)cc3)c2n1
InChIInChI=1S/C27H24BrF3N8O2/c1-13(14-5-9-16(10-6-14)23-35-20(27(29,30)31)21(28)38(23)2)39-24-17(25(37-39)40-3)11-32-22(36-24)18-19(15-7-8-15)33-12-34-26(18)41-4/h5-6,9-13,15H,7-8H2,1-4H3/t13-/m0/s1
InChIKeySOXZHXLUTIGERE-ZDUSSCGKSA-N
MW629.44 g/mol
LogP5.97
Rot. Bonds7

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

1-[(1S)-1-[4-[5-bromo-1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-methoxypyrazolo[3,4-d]pyrimidine (PubChem CID 154953532) has the molecular formula C27H24BrF3N8O2 and a molecular weight of 629.44 g/mol. Its IUPAC name is 1-[(1S)-1-[4-[5-bromo-1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-methoxypyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name1-[(1S)-1-[4-[5-bromo-1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-methoxypyrazolo[3,4-d]pyrimidine
PubChem CID154953532
Molecular FormulaC27H24BrF3N8O2
Molecular Weight629.44 g/mol
Exact Mass628.12
IUPAC Name1-[(1S)-1-[4-[5-bromo-1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-methoxypyrazolo[3,4-d]pyrimidine
SMILESCOc1ncnc(C2CC2)c1-c1ncc2c(OC)nn([C@@H](C)c3ccc(-c4nc(C(F)(F)F)c(Br)n4C)cc3)c2n1
InChIInChI=1S/C27H24BrF3N8O2/c1-13(14-5-9-16(10-6-14)23-35-20(27(29,30)31)21(28)38(23)2)39-24-17(25(37-39)40-3)11-32-22(36-24)18-19(15-7-8-15)33-12-34-26(18)41-4/h5-6,9-13,15H,7-8H2,1-4H3/t13-/m0/s1
InChIKeySOXZHXLUTIGERE-ZDUSSCGKSA-N
XLogP5.97
TPSA105.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.44
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[4-[5-bromo-1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-methoxypyrazolo[3,4-d]pyrimidine?
The IUPAC name of 1-[(1S)-1-[4-[5-bromo-1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-methoxypyrazolo[3,4-d]pyrimidine (CID 154953532) is 1-[(1S)-1-[4-[5-bromo-1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-methoxypyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 1-[(1S)-1-[4-[5-bromo-1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-methoxypyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 1-[(1S)-1-[4-[5-bromo-1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-methoxypyrazolo[3,4-d]pyrimidine is COc1ncnc(C2CC2)c1-c1ncc2c(OC)nn([C@@H](C)c3ccc(-c4nc(C(F)(F)F)c(Br)n4C)cc3)c2n1.
What is the InChIKey of 1-[(1S)-1-[4-[5-bromo-1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-methoxypyrazolo[3,4-d]pyrimidine?
The InChIKey is SOXZHXLUTIGERE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C27H24BrF3N8O2/c1-13(14-5-9-16(10-6-14)23-35-20(27(29,30)31)21(28)38(23)2)39-24-17(25(37-39)40-3)11-32-22(36-24)18-19(15-7-8-15)33-12-34-26(18)41-4/h5-6,9-13,15H,7-8H2,1-4H3/t13-/m0/s1.
What are the key properties of 1-[(1S)-1-[4-[5-bromo-1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-methoxypyrazolo[3,4-d]pyrimidine?
1-[(1S)-1-[4-[5-bromo-1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-methoxypyrazolo[3,4-d]pyrimidine has a molecular weight of 629.44 g/mol, XLogP of 5.97, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[4-[5-bromo-1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-methoxypyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 154953532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).