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

C62H72F6N16O5 — CID 158764407

IUPACacetic acid;2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-ethyl-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine;N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidin-5-yl]propanamide;methane
SMILESC.C.CC(=O)O.CCC(=O)Nc1cnc(-c2c(OC)ncnc2C2CC2)nc1NCc1ccc(-c2nc(C(F)(F)F)cn2C(C)C)cc1.CCc1nc2cnc(-c3c(OC)ncnc3C3CC3)nc2n1Cc1ccc(-c2nc(C(F)(F)F)cn2C(C)C)cc1
InChIInChI=1S/C29H31F3N8O2.C29H29F3N8O.C2H4O2.2CH4/c1-5-22(41)37-20-13-34-26(23-24(18-10-11-18)35-15-36-28(23)42-4)39-25(20)33-12-17-6-8-19(9-7-17)27-38-21(29(30,31)32)14-40(27)16(2)3;1-5-22-36-20-12-33-25(23-24(18-10-11-18)34-15-35-28(23)41-4)38-27(20)40(22)13-17-6-8-19(9-7-17)26-37-21(29(30,31)32)14-39(26)16(2)3;1-2(3)4;;/h6-9,13-16,18H,5,10-12H2,1-4H3,(H,37,41)(H,33,34,39);6-9,12,14-16,18H,5,10-11,13H2,1-4H3;1H3,(H,3,4);2*1H4
InChIKeyNIBCWHXRIODQNI-UHFFFAOYSA-N
MW1235.35 g/mol
LogP13.85
Rot. Bonds18

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

acetic acid;2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-ethyl-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine;N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidin-5-yl]propanamide;methane (PubChem CID 158764407) has the molecular formula C62H72F6N16O5 and a molecular weight of 1235.35 g/mol. Its IUPAC name is acetic acid;2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-ethyl-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine;N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidin-5-yl]propanamide;methane.

Molecular Properties

Compound Nameacetic acid;2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-ethyl-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine;N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidin-5-yl]propanamide;methane
PubChem CID158764407
Molecular FormulaC62H72F6N16O5
Molecular Weight1235.35 g/mol
Exact Mass1234.58
IUPAC Nameacetic acid;2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-ethyl-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine;N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidin-5-yl]propanamide;methane
SMILESC.C.CC(=O)O.CCC(=O)Nc1cnc(-c2c(OC)ncnc2C2CC2)nc1NCc1ccc(-c2nc(C(F)(F)F)cn2C(C)C)cc1.CCc1nc2cnc(-c3c(OC)ncnc3C3CC3)nc2n1Cc1ccc(-c2nc(C(F)(F)F)cn2C(C)C)cc1
InChIInChI=1S/C29H31F3N8O2.C29H29F3N8O.C2H4O2.2CH4/c1-5-22(41)37-20-13-34-26(23-24(18-10-11-18)35-15-36-28(23)42-4)39-25(20)33-12-17-6-8-19(9-7-17)27-38-21(29(30,31)32)14-40(27)16(2)3;1-5-22-36-20-12-33-25(23-24(18-10-11-18)34-15-35-28(23)41-4)38-27(20)40(22)13-17-6-8-19(9-7-17)26-37-21(29(30,31)32)14-39(26)16(2)3;1-2(3)4;;/h6-9,13-16,18H,5,10-12H2,1-4H3,(H,37,41)(H,33,34,39);6-9,12,14-16,18H,5,10-11,13H2,1-4H3;1H3,(H,3,4);2*1H4
InChIKeyNIBCWHXRIODQNI-UHFFFAOYSA-N
XLogP13.85
TPSA253.47 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001235.35
LogP ≤ 513.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

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

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Related Compounds

2-(4-Cyclopropyl-6-methoxypyrimidin-5-yl)-8-propan-2-yl-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine
CID 146967641
2-(4-Cyclopropyl-6-methoxypyrimidin-5-yl)-8-ethyl-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine
CID 148467275
2-(4-Cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine
CID 151504160
2-(4-Cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine
CID 153620996
2-(4-Cyclopropyl-6-methoxypyrimidin-5-yl)-8-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine
CID 153621083
Preparation of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-(4-(1-methyl-4-(trifluoromethyl)-1H-imidazol-2-yl)benzyl)-7,8-dihydropteridin-6(5H)-one
CID 165400973
11-(4-Cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
CID 170973154
3-(4-Cyclopropyl-6-methoxypyrimidin-5-yl)-5-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purino[7,8-a]imidazole
CID 176882732
11-(4-Cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-amine
CID 178255004
5-(4-Cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 178255008
5-(4-Cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 178255014
5-(4-Cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 178255033

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-ethyl-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine;N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-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-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine;N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidin-5-yl]propanamide;methane (CID 158764407) is acetic acid;2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-ethyl-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine;N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-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-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine;N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-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-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine;N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidin-5-yl]propanamide;methane is C.C.CC(=O)O.CCC(=O)Nc1cnc(-c2c(OC)ncnc2C2CC2)nc1NCc1ccc(-c2nc(C(F)(F)F)cn2C(C)C)cc1.CCc1nc2cnc(-c3c(OC)ncnc3C3CC3)nc2n1Cc1ccc(-c2nc(C(F)(F)F)cn2C(C)C)cc1.
What is the InChIKey of acetic acid;2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-ethyl-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine;N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidin-5-yl]propanamide;methane?
The InChIKey is NIBCWHXRIODQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N8O2.C29H29F3N8O.C2H4O2.2CH4/c1-5-22(41)37-20-13-34-26(23-24(18-10-11-18)35-15-36-28(23)42-4)39-25(20)33-12-17-6-8-19(9-7-17)27-38-21(29(30,31)32)14-40(27)16(2)3;1-5-22-36-20-12-33-25(23-24(18-10-11-18)34-15-35-28(23)41-4)38-27(20)40(22)13-17-6-8-19(9-7-17)26-37-21(29(30,31)32)14-39(26)16(2)3;1-2(3)4;;/h6-9,13-16,18H,5,10-12H2,1-4H3,(H,37,41)(H,33,34,39);6-9,12,14-16,18H,5,10-11,13H2,1-4H3;1H3,(H,3,4);2*1H4.
What are the key properties of acetic acid;2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-ethyl-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine;N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidin-5-yl]propanamide;methane?
acetic acid;2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-ethyl-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine;N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidin-5-yl]propanamide;methane has a molecular weight of 1235.35 g/mol, XLogP of 13.85, 18 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-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine;N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidin-5-yl]propanamide;methane is sourced from PubChem (CID 158764407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).