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

C26H23F3N8O — CID 148622313

IUPAC6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[(1S)-1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrazolo[3,4-d]pyrimidine
SMILESCOc1ncnc(C2CC2)c1-c1ncc2cnn([C@@H](C)c3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1
InChIInChI=1S/C26H23F3N8O/c1-14(15-4-8-17(9-5-15)23-34-19(12-36(23)2)26(27,28)29)37-24-18(11-33-37)10-30-22(35-24)20-21(16-6-7-16)31-13-32-25(20)38-3/h4-5,8-14,16H,6-7H2,1-3H3/t14-/m0/s1
InChIKeyNGMUMRCELIKFGN-AWEZNQCLSA-N
MW520.52 g/mol
LogP5.20
Rot. Bonds6

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

6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[(1S)-1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrazolo[3,4-d]pyrimidine (PubChem CID 148622313) has the molecular formula C26H23F3N8O and a molecular weight of 520.52 g/mol. Its IUPAC name is 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[(1S)-1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[(1S)-1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrazolo[3,4-d]pyrimidine
PubChem CID148622313
Molecular FormulaC26H23F3N8O
Molecular Weight520.52 g/mol
Exact Mass520.19
IUPAC Name6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[(1S)-1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrazolo[3,4-d]pyrimidine
SMILESCOc1ncnc(C2CC2)c1-c1ncc2cnn([C@@H](C)c3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1
InChIInChI=1S/C26H23F3N8O/c1-14(15-4-8-17(9-5-15)23-34-19(12-36(23)2)26(27,28)29)37-24-18(11-33-37)10-30-22(35-24)20-21(16-6-7-16)31-13-32-25(20)38-3/h4-5,8-14,16H,6-7H2,1-3H3/t14-/m0/s1
InChIKeyNGMUMRCELIKFGN-AWEZNQCLSA-N
XLogP5.20
TPSA96.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.52
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[(1S)-1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrazolo[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-[(1S)-1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[(1S)-1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrazolo[3,4-d]pyrimidine (CID 148622313) is 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[(1S)-1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[(1S)-1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[(1S)-1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrazolo[3,4-d]pyrimidine is COc1ncnc(C2CC2)c1-c1ncc2cnn([C@@H](C)c3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1.
What is the InChIKey of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[(1S)-1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrazolo[3,4-d]pyrimidine?
The InChIKey is NGMUMRCELIKFGN-AWEZNQCLSA-N. The full InChI is InChI=1S/C26H23F3N8O/c1-14(15-4-8-17(9-5-15)23-34-19(12-36(23)2)26(27,28)29)37-24-18(11-33-37)10-30-22(35-24)20-21(16-6-7-16)31-13-32-25(20)38-3/h4-5,8-14,16H,6-7H2,1-3H3/t14-/m0/s1.
What are the key properties of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[(1S)-1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrazolo[3,4-d]pyrimidine?
6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[(1S)-1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrazolo[3,4-d]pyrimidine has a molecular weight of 520.52 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[(1S)-1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 148622313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).