6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-(1-fluoropropan-2-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;2-[2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-4-(trifluoromethyl)imidazol-1-yl]propan-1-ol;methane

C55H53F7N16O3 — CID 162043013

IUPAC6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-(1-fluoropropan-2-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;2-[2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-4-(trifluoromethyl)imidazol-1-yl]propan-1-ol;methane
SMILESC.COc1ncnc(C2CC2)c1-c1ncc2cnn(Cc3ccc(-c4nc(C(F)(F)F)cn4C(C)CF)cc3)c2n1.COc1ncnc(C2CC2)c1-c1ncc2cnn(Cc3ccc(-c4nc(C(F)(F)F)cn4C(C)CO)cc3)c2n1
InChIInChI=1S/C27H24F4N8O.C27H25F3N8O2.CH4/c1-15(9-28)38-13-20(27(29,30)31)36-24(38)18-5-3-16(4-6-18)12-39-25-19(11-35-39)10-32-23(37-25)21-22(17-7-8-17)33-14-34-26(21)40-2;1-15(13-39)37-12-20(27(28,29)30)35-24(37)18-5-3-16(4-6-18)11-38-25-19(10-34-38)9-31-23(36-25)21-22(17-7-8-17)32-14-33-26(21)40-2;/h3-6,10-11,13-15,17H,7-9,12H2,1-2H3;3-6,9-10,12,14-15,17,39H,7-8,11,13H2,1-2H3;1H4
InChIKeyYXNKFIXNLJAVCJ-UHFFFAOYSA-N
MW1119.12 g/mol
LogP10.92
Rot. Bonds16

About 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-(1-fluoropropan-2-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;2-[2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-4-(trifluoromethyl)imidazol-1-yl]propan-1-ol;methane

6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-(1-fluoropropan-2-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;2-[2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-4-(trifluoromethyl)imidazol-1-yl]propan-1-ol;methane (PubChem CID 162043013) has the molecular formula C55H53F7N16O3 and a molecular weight of 1119.12 g/mol. Its IUPAC name is 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-(1-fluoropropan-2-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;2-[2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-4-(trifluoromethyl)imidazol-1-yl]propan-1-ol;methane.

Molecular Properties

Compound Name6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-(1-fluoropropan-2-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;2-[2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-4-(trifluoromethyl)imidazol-1-yl]propan-1-ol;methane
PubChem CID162043013
Molecular FormulaC55H53F7N16O3
Molecular Weight1119.12 g/mol
Exact Mass1118.44
IUPAC Name6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-(1-fluoropropan-2-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;2-[2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-4-(trifluoromethyl)imidazol-1-yl]propan-1-ol;methane
SMILESC.COc1ncnc(C2CC2)c1-c1ncc2cnn(Cc3ccc(-c4nc(C(F)(F)F)cn4C(C)CF)cc3)c2n1.COc1ncnc(C2CC2)c1-c1ncc2cnn(Cc3ccc(-c4nc(C(F)(F)F)cn4C(C)CO)cc3)c2n1
InChIInChI=1S/C27H24F4N8O.C27H25F3N8O2.CH4/c1-15(9-28)38-13-20(27(29,30)31)36-24(38)18-5-3-16(4-6-18)12-39-25-19(11-35-39)10-32-23(37-25)21-22(17-7-8-17)33-14-34-26(21)40-2;1-15(13-39)37-12-20(27(28,29)30)35-24(37)18-5-3-16(4-6-18)11-38-25-19(10-34-38)9-31-23(36-25)21-22(17-7-8-17)32-14-33-26(21)40-2;/h3-6,10-11,13-15,17H,7-9,12H2,1-2H3;3-6,9-10,12,14-15,17,39H,7-8,11,13H2,1-2H3;1H4
InChIKeyYXNKFIXNLJAVCJ-UHFFFAOYSA-N
XLogP10.92
TPSA213.09 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001119.12
LogP ≤ 510.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Analyze 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-(1-fluoropropan-2-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;2-[2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-4-(trifluoromethyl)imidazol-1-yl]propan-1-ol;methane with MolForge

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Related Compounds

Ksq-4279
CID 150782011
6-(4-Cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-methyl-2-(trifluoromethyl)imidazol-4-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
CID 146759376
6-(4-Cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
CID 147097877
6-(4-Cyclopropyl-6-methoxypyrimidin-5-yl)-3-methoxy-1-[[4-[1-propan-2-yl-2-(trifluoromethyl)imidazol-4-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
CID 147313843
6-(4-cyclobutyl-6-methoxypyrimidin-5-yl)-1-[(1R)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrazolo[3,4-d]pyrimidine
CID 147416688
6-(4-Cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
CID 147698075
6-[4-Cyclopropyl-6-(2-fluoroethoxy)pyrimidin-5-yl]-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
CID 147799439
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
6-[4-Cyclopropyl-6-[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
CID 148708667
3-Cyclobutyloxy-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
CID 149540613
6-(4-Cyclopropyl-6-cyclopropyloxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
CID 149607190
6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-methoxy-1-[(1S)-1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrazolo[3,4-d]pyrimidine
CID 150005680

Frequently Asked Questions

What is the IUPAC name of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-(1-fluoropropan-2-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;2-[2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-4-(trifluoromethyl)imidazol-1-yl]propan-1-ol;methane?
The IUPAC name of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-(1-fluoropropan-2-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;2-[2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-4-(trifluoromethyl)imidazol-1-yl]propan-1-ol;methane (CID 162043013) is 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-(1-fluoropropan-2-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;2-[2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-4-(trifluoromethyl)imidazol-1-yl]propan-1-ol;methane.
What is the SMILES notation for 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-(1-fluoropropan-2-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;2-[2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-4-(trifluoromethyl)imidazol-1-yl]propan-1-ol;methane?
The canonical SMILES for 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-(1-fluoropropan-2-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;2-[2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-4-(trifluoromethyl)imidazol-1-yl]propan-1-ol;methane is C.COc1ncnc(C2CC2)c1-c1ncc2cnn(Cc3ccc(-c4nc(C(F)(F)F)cn4C(C)CF)cc3)c2n1.COc1ncnc(C2CC2)c1-c1ncc2cnn(Cc3ccc(-c4nc(C(F)(F)F)cn4C(C)CO)cc3)c2n1.
What is the InChIKey of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-(1-fluoropropan-2-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;2-[2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-4-(trifluoromethyl)imidazol-1-yl]propan-1-ol;methane?
The InChIKey is YXNKFIXNLJAVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4N8O.C27H25F3N8O2.CH4/c1-15(9-28)38-13-20(27(29,30)31)36-24(38)18-5-3-16(4-6-18)12-39-25-19(11-35-39)10-32-23(37-25)21-22(17-7-8-17)33-14-34-26(21)40-2;1-15(13-39)37-12-20(27(28,29)30)35-24(37)18-5-3-16(4-6-18)11-38-25-19(10-34-38)9-31-23(36-25)21-22(17-7-8-17)32-14-33-26(21)40-2;/h3-6,10-11,13-15,17H,7-9,12H2,1-2H3;3-6,9-10,12,14-15,17,39H,7-8,11,13H2,1-2H3;1H4.
What are the key properties of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-(1-fluoropropan-2-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;2-[2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-4-(trifluoromethyl)imidazol-1-yl]propan-1-ol;methane?
6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-(1-fluoropropan-2-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;2-[2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-4-(trifluoromethyl)imidazol-1-yl]propan-1-ol;methane has a molecular weight of 1119.12 g/mol, XLogP of 10.92, 16 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-(1-fluoropropan-2-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;2-[2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-4-(trifluoromethyl)imidazol-1-yl]propan-1-ol;methane is sourced from PubChem (CID 162043013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).