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

C28H27F3N8O2 — CID 151347313

IUPAC6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[(1S)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-3-methoxypyrazolo[3,4-d]pyrimidine
SMILESCCn1cc(C(F)(F)F)nc1-c1ccc([C@H](C)n2nc(OC)c3cnc(-c4c(OC)ncnc4C4CC4)nc32)cc1
InChIInChI=1S/C28H27F3N8O2/c1-5-38-13-20(28(29,30)31)35-24(38)18-10-6-16(7-11-18)15(2)39-25-19(26(37-39)40-3)12-32-23(36-25)21-22(17-8-9-17)33-14-34-27(21)41-4/h6-7,10-15,17H,5,8-9H2,1-4H3/t15-/m0/s1
InChIKeyOLSYJTUCWDEPFA-HNNXBMFYSA-N
MW564.57 g/mol
LogP5.69
Rot. Bonds8

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

6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[(1S)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-3-methoxypyrazolo[3,4-d]pyrimidine (PubChem CID 151347313) has the molecular formula C28H27F3N8O2 and a molecular weight of 564.57 g/mol. Its IUPAC name is 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[(1S)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-3-methoxypyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[(1S)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-3-methoxypyrazolo[3,4-d]pyrimidine
PubChem CID151347313
Molecular FormulaC28H27F3N8O2
Molecular Weight564.57 g/mol
Exact Mass564.22
IUPAC Name6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[(1S)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-3-methoxypyrazolo[3,4-d]pyrimidine
SMILESCCn1cc(C(F)(F)F)nc1-c1ccc([C@H](C)n2nc(OC)c3cnc(-c4c(OC)ncnc4C4CC4)nc32)cc1
InChIInChI=1S/C28H27F3N8O2/c1-5-38-13-20(28(29,30)31)35-24(38)18-10-6-16(7-11-18)15(2)39-25-19(26(37-39)40-3)12-32-23(36-25)21-22(17-8-9-17)33-14-34-27(21)41-4/h6-7,10-15,17H,5,8-9H2,1-4H3/t15-/m0/s1
InChIKeyOLSYJTUCWDEPFA-HNNXBMFYSA-N
XLogP5.69
TPSA105.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.57
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[(1S)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-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-[(1S)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-3-methoxypyrazolo[3,4-d]pyrimidine?
The IUPAC name of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[(1S)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-3-methoxypyrazolo[3,4-d]pyrimidine (CID 151347313) is 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[(1S)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-3-methoxypyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[(1S)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-3-methoxypyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[(1S)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-3-methoxypyrazolo[3,4-d]pyrimidine is CCn1cc(C(F)(F)F)nc1-c1ccc([C@H](C)n2nc(OC)c3cnc(-c4c(OC)ncnc4C4CC4)nc32)cc1.
What is the InChIKey of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[(1S)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-3-methoxypyrazolo[3,4-d]pyrimidine?
The InChIKey is OLSYJTUCWDEPFA-HNNXBMFYSA-N. The full InChI is InChI=1S/C28H27F3N8O2/c1-5-38-13-20(28(29,30)31)35-24(38)18-10-6-16(7-11-18)15(2)39-25-19(26(37-39)40-3)12-32-23(36-25)21-22(17-8-9-17)33-14-34-27(21)41-4/h6-7,10-15,17H,5,8-9H2,1-4H3/t15-/m0/s1.
What are the key properties of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[(1S)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-3-methoxypyrazolo[3,4-d]pyrimidine?
6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[(1S)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-3-methoxypyrazolo[3,4-d]pyrimidine has a molecular weight of 564.57 g/mol, XLogP of 5.69, 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-[(1S)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-3-methoxypyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 151347313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).