acetic acid;2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-ethyl-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine;N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]pyrimidin-5-yl]propanamide;methane

C57H60F6N16O5 — CID 158568850

IUPACacetic acid;2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-ethyl-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine;N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]pyrimidin-5-yl]propanamide;methane
SMILESC.CC(=O)O.CCC(=O)Nc1cnc(-c2c(OC)ncnc2C2CC2)nc1NCc1ccc(-n2nc(C(F)(F)F)cc2C)cc1.CCc1nc2cnc(-c3c(OC)ncnc3C3CC3)nc2n1Cc1ccc(-n2nc(C(F)(F)F)cc2C)cc1
InChIInChI=1S/C27H27F3N8O2.C27H25F3N8O.C2H4O2.CH4/c1-4-21(39)35-19-13-32-25(22-23(17-7-8-17)33-14-34-26(22)40-3)36-24(19)31-12-16-5-9-18(10-6-16)38-15(2)11-20(37-38)27(28,29)30;1-4-21-34-19-12-31-24(22-23(17-7-8-17)32-14-33-26(22)39-3)35-25(19)37(21)13-16-5-9-18(10-6-16)38-15(2)11-20(36-38)27(28,29)30;1-2(3)4;/h5-6,9-11,13-14,17H,4,7-8,12H2,1-3H3,(H,35,39)(H,31,32,36);5-6,9-12,14,17H,4,7-8,13H2,1-3H3;1H3,(H,3,4);1H4
InChIKeyGWQORAIGQFKFCL-UHFFFAOYSA-N
MW1163.20 g/mol
LogP11.31
Rot. Bonds16

About acetic acid;2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-ethyl-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine;N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]pyrimidin-5-yl]propanamide;methane

acetic acid;2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-ethyl-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine;N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]pyrimidin-5-yl]propanamide;methane (PubChem CID 158568850) has the molecular formula C57H60F6N16O5 and a molecular weight of 1163.20 g/mol. Its IUPAC name is acetic acid;2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-ethyl-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine;N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]pyrimidin-5-yl]propanamide;methane.

Molecular Properties

Compound Nameacetic acid;2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-ethyl-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine;N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]pyrimidin-5-yl]propanamide;methane
PubChem CID158568850
Molecular FormulaC57H60F6N16O5
Molecular Weight1163.20 g/mol
Exact Mass1162.48
IUPAC Nameacetic acid;2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-ethyl-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine;N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]pyrimidin-5-yl]propanamide;methane
SMILESC.CC(=O)O.CCC(=O)Nc1cnc(-c2c(OC)ncnc2C2CC2)nc1NCc1ccc(-n2nc(C(F)(F)F)cc2C)cc1.CCc1nc2cnc(-c3c(OC)ncnc3C3CC3)nc2n1Cc1ccc(-n2nc(C(F)(F)F)cc2C)cc1
InChIInChI=1S/C27H27F3N8O2.C27H25F3N8O.C2H4O2.CH4/c1-4-21(39)35-19-13-32-25(22-23(17-7-8-17)33-14-34-26(22)40-3)36-24(19)31-12-16-5-9-18(10-6-16)38-15(2)11-20(37-38)27(28,29)30;1-4-21-34-19-12-31-24(22-23(17-7-8-17)32-14-33-26(22)39-3)35-25(19)37(21)13-16-5-9-18(10-6-16)38-15(2)11-20(36-38)27(28,29)30;1-2(3)4;/h5-6,9-11,13-14,17H,4,7-8,12H2,1-3H3,(H,35,39)(H,31,32,36);5-6,9-12,14,17H,4,7-8,13H2,1-3H3;1H3,(H,3,4);1H4
InChIKeyGWQORAIGQFKFCL-UHFFFAOYSA-N
XLogP11.31
TPSA253.47 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001163.20
LogP ≤ 511.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Analyze acetic acid;2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-ethyl-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine;N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]pyrimidin-5-yl]propanamide;methane with MolForge

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Related Compounds

8-Cyclopropyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine
CID 148117934
8-Cyclobutyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine
CID 149286296
2-(4-Cyclopropyl-6-methoxypyrimidin-5-yl)-8-methyl-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine
CID 150847844
2-(4-Cyclopropyl-6-methoxypyrimidin-5-yl)-8-ethyl-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine
CID 153621114
2-(4-Cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine
CID 153621294
2-(4-Cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-8-propan-2-ylpurine
CID 153621375
6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;N-[9-[4-(dimethylamino)anilino]-6-(3-pyrrolidin-1-ylpropanoylamino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide
CID 172869575
N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]pyrimidin-5-yl]propanamide
CID 147596684
N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]pyrimidin-5-yl]propanamide;ethane
CID 153620992
3-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-1-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylic acid
CID 156274038
2-[[2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-4-(trifluoromethyl)imidazol-1-yl]methoxy]ethyl-trimethylsilane;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
CID 157076976
cyclopropylboronic acid;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;methane
CID 157415424

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-ethyl-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine;N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]pyrimidin-5-yl]propanamide;methane?
The IUPAC name of acetic acid;2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-ethyl-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine;N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]pyrimidin-5-yl]propanamide;methane (CID 158568850) is acetic acid;2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-ethyl-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine;N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]pyrimidin-5-yl]propanamide;methane.
What is the SMILES notation for acetic acid;2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-ethyl-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine;N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]pyrimidin-5-yl]propanamide;methane?
The canonical SMILES for acetic acid;2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-ethyl-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine;N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]pyrimidin-5-yl]propanamide;methane is C.CC(=O)O.CCC(=O)Nc1cnc(-c2c(OC)ncnc2C2CC2)nc1NCc1ccc(-n2nc(C(F)(F)F)cc2C)cc1.CCc1nc2cnc(-c3c(OC)ncnc3C3CC3)nc2n1Cc1ccc(-n2nc(C(F)(F)F)cc2C)cc1.
What is the InChIKey of acetic acid;2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-ethyl-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine;N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]pyrimidin-5-yl]propanamide;methane?
The InChIKey is GWQORAIGQFKFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N8O2.C27H25F3N8O.C2H4O2.CH4/c1-4-21(39)35-19-13-32-25(22-23(17-7-8-17)33-14-34-26(22)40-3)36-24(19)31-12-16-5-9-18(10-6-16)38-15(2)11-20(37-38)27(28,29)30;1-4-21-34-19-12-31-24(22-23(17-7-8-17)32-14-33-26(22)39-3)35-25(19)37(21)13-16-5-9-18(10-6-16)38-15(2)11-20(36-38)27(28,29)30;1-2(3)4;/h5-6,9-11,13-14,17H,4,7-8,12H2,1-3H3,(H,35,39)(H,31,32,36);5-6,9-12,14,17H,4,7-8,13H2,1-3H3;1H3,(H,3,4);1H4.
What are the key properties of acetic acid;2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-ethyl-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine;N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]pyrimidin-5-yl]propanamide;methane?
acetic acid;2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-ethyl-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine;N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]pyrimidin-5-yl]propanamide;methane has a molecular weight of 1163.20 g/mol, XLogP of 11.31, 16 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-ethyl-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine;N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]pyrimidin-5-yl]propanamide;methane is sourced from PubChem (CID 158568850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).