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

C28H26F4N8O2 — CID 154953431

IUPAC6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[(1S)-1-[4-[1-(2-fluoroethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-3-methoxypyrazolo[3,4-d]pyrimidine
SMILESCOc1ncnc(C2CC2)c1-c1ncc2c(OC)nn([C@@H](C)c3ccc(-c4nc(C(F)(F)F)cn4CCF)cc3)c2n1
InChIInChI=1S/C28H26F4N8O2/c1-15(16-4-8-18(9-5-16)24-36-20(28(30,31)32)13-39(24)11-10-29)40-25-19(26(38-40)41-2)12-33-23(37-25)21-22(17-6-7-17)34-14-35-27(21)42-3/h4-5,8-9,12-15,17H,6-7,10-11H2,1-3H3/t15-/m0/s1
InChIKeyOEMIXWMYUUSHOQ-HNNXBMFYSA-N
MW582.56 g/mol
LogP5.64
Rot. Bonds9

About 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[(1S)-1-[4-[1-(2-fluoroethyl)-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-(2-fluoroethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-3-methoxypyrazolo[3,4-d]pyrimidine (PubChem CID 154953431) has the molecular formula C28H26F4N8O2 and a molecular weight of 582.56 g/mol. Its IUPAC name is 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[(1S)-1-[4-[1-(2-fluoroethyl)-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-(2-fluoroethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-3-methoxypyrazolo[3,4-d]pyrimidine
PubChem CID154953431
Molecular FormulaC28H26F4N8O2
Molecular Weight582.56 g/mol
Exact Mass582.21
IUPAC Name6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[(1S)-1-[4-[1-(2-fluoroethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-3-methoxypyrazolo[3,4-d]pyrimidine
SMILESCOc1ncnc(C2CC2)c1-c1ncc2c(OC)nn([C@@H](C)c3ccc(-c4nc(C(F)(F)F)cn4CCF)cc3)c2n1
InChIInChI=1S/C28H26F4N8O2/c1-15(16-4-8-18(9-5-16)24-36-20(28(30,31)32)13-39(24)11-10-29)40-25-19(26(38-40)41-2)12-33-23(37-25)21-22(17-6-7-17)34-14-35-27(21)42-3/h4-5,8-9,12-15,17H,6-7,10-11H2,1-3H3/t15-/m0/s1
InChIKeyOEMIXWMYUUSHOQ-HNNXBMFYSA-N
XLogP5.64
TPSA105.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.56
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[(1S)-1-[4-[1-(2-fluoroethyl)-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-(2-fluoroethyl)-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-(2-fluoroethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-3-methoxypyrazolo[3,4-d]pyrimidine (CID 154953431) is 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[(1S)-1-[4-[1-(2-fluoroethyl)-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-(2-fluoroethyl)-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-(2-fluoroethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-3-methoxypyrazolo[3,4-d]pyrimidine is COc1ncnc(C2CC2)c1-c1ncc2c(OC)nn([C@@H](C)c3ccc(-c4nc(C(F)(F)F)cn4CCF)cc3)c2n1.
What is the InChIKey of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[(1S)-1-[4-[1-(2-fluoroethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-3-methoxypyrazolo[3,4-d]pyrimidine?
The InChIKey is OEMIXWMYUUSHOQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C28H26F4N8O2/c1-15(16-4-8-18(9-5-16)24-36-20(28(30,31)32)13-39(24)11-10-29)40-25-19(26(38-40)41-2)12-33-23(37-25)21-22(17-6-7-17)34-14-35-27(21)42-3/h4-5,8-9,12-15,17H,6-7,10-11H2,1-3H3/t15-/m0/s1.
What are the key properties of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[(1S)-1-[4-[1-(2-fluoroethyl)-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-(2-fluoroethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-3-methoxypyrazolo[3,4-d]pyrimidine has a molecular weight of 582.56 g/mol, XLogP of 5.64, 9 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-(2-fluoroethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-3-methoxypyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 154953431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).