9-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;methane;7-methyl-9-[(1S)-1-[4-[4-methyl-2-(trifluoromethyl)-4H-imidazol-5-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-9-[(1R)-1-[4-[4-methyl-2-(trifluoromethyl)-4H-imidazol-5-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one

C112H118F12N28O4 — CID 160805327

IUPAC9-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;methane;7-methyl-9-[(1S)-1-[4-[4-methyl-2-(trifluoromethyl)-4H-imidazol-5-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-9-[(1R)-1-[4-[4-methyl-2-(trifluoromethyl)-4H-imidazol-5-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one
SMILESC.C.C.C.CC(C)c1ncccc1-c1ncc2c(n1)n(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)c(=O)n2C.CC(C)c1ncccc1-c1ncc2c(n1)n(Cc1ccc(-c3nc(C(F)(F)F)cn3C3CC3)cc1)c(=O)n2C.CC1N=C(C(F)(F)F)N=C1c1ccc([C@@H](C)n2c(=O)n(C)c3cnc(-c4cccnc4C(C)C)nc32)cc1.CC1N=C(C(F)(F)F)N=C1c1ccc([C@H](C)n2c(=O)n(C)c3cnc(-c4cccnc4C(C)C)nc32)cc1
InChIInChI=1S/C28H26F3N7O.2C27H26F3N7O.C26H24F3N7O.4CH4/c1-16(2)23-20(5-4-12-32-23)24-33-13-21-26(35-24)38(27(39)36(21)3)14-17-6-8-18(9-7-17)25-34-22(28(29,30)31)15-37(25)19-10-11-19;2*1-14(2)21-19(7-6-12-31-21)23-32-13-20-24(35-23)37(26(38)36(20)5)16(4)17-8-10-18(11-9-17)22-15(3)33-25(34-22)27(28,29)30;1-15(2)21-18(6-5-11-30-21)22-31-12-19-24(33-22)36(25(37)35(19)4)13-16-7-9-17(10-8-16)23-32-20(14-34(23)3)26(27,28)29;;;;/h4-9,12-13,15-16,19H,10-11,14H2,1-3H3;2*6-16H,1-5H3;5-12,14-15H,13H2,1-4H3;4*1H4/t;2*15?,16-;;;;;/m.10...../s1
InChIKeySDPNRTRJYWPIBI-OFDBPNJMSA-N
MW2148.34 g/mol
LogP23.06
Rot. Bonds21

About 9-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;methane;7-methyl-9-[(1S)-1-[4-[4-methyl-2-(trifluoromethyl)-4H-imidazol-5-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-9-[(1R)-1-[4-[4-methyl-2-(trifluoromethyl)-4H-imidazol-5-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one

9-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;methane;7-methyl-9-[(1S)-1-[4-[4-methyl-2-(trifluoromethyl)-4H-imidazol-5-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-9-[(1R)-1-[4-[4-methyl-2-(trifluoromethyl)-4H-imidazol-5-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one (PubChem CID 160805327) has the molecular formula C112H118F12N28O4 and a molecular weight of 2148.34 g/mol. Its IUPAC name is 9-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;methane;7-methyl-9-[(1S)-1-[4-[4-methyl-2-(trifluoromethyl)-4H-imidazol-5-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-9-[(1R)-1-[4-[4-methyl-2-(trifluoromethyl)-4H-imidazol-5-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one.

Molecular Properties

Compound Name9-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;methane;7-methyl-9-[(1S)-1-[4-[4-methyl-2-(trifluoromethyl)-4H-imidazol-5-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-9-[(1R)-1-[4-[4-methyl-2-(trifluoromethyl)-4H-imidazol-5-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one
PubChem CID160805327
Molecular FormulaC112H118F12N28O4
Molecular Weight2148.34 g/mol
Exact Mass2146.97
IUPAC Name9-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;methane;7-methyl-9-[(1S)-1-[4-[4-methyl-2-(trifluoromethyl)-4H-imidazol-5-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-9-[(1R)-1-[4-[4-methyl-2-(trifluoromethyl)-4H-imidazol-5-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one
SMILESC.C.C.C.CC(C)c1ncccc1-c1ncc2c(n1)n(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)c(=O)n2C.CC(C)c1ncccc1-c1ncc2c(n1)n(Cc1ccc(-c3nc(C(F)(F)F)cn3C3CC3)cc1)c(=O)n2C.CC1N=C(C(F)(F)F)N=C1c1ccc([C@@H](C)n2c(=O)n(C)c3cnc(-c4cccnc4C(C)C)nc32)cc1.CC1N=C(C(F)(F)F)N=C1c1ccc([C@H](C)n2c(=O)n(C)c3cnc(-c4cccnc4C(C)C)nc32)cc1
InChIInChI=1S/C28H26F3N7O.2C27H26F3N7O.C26H24F3N7O.4CH4/c1-16(2)23-20(5-4-12-32-23)24-33-13-21-26(35-24)38(27(39)36(21)3)14-17-6-8-18(9-7-17)25-34-22(28(29,30)31)15-37(25)19-10-11-19;2*1-14(2)21-19(7-6-12-31-21)23-32-13-20-24(35-23)37(26(38)36(20)5)16(4)17-8-10-18(11-9-17)22-15(3)33-25(34-22)27(28,29)30;1-15(2)21-18(6-5-11-30-21)22-31-12-19-24(33-22)36(25(37)35(19)4)13-16-7-9-17(10-8-16)23-32-20(14-34(23)3)26(27,28)29;;;;/h4-9,12-13,15-16,19H,10-11,14H2,1-3H3;2*6-16H,1-5H3;5-12,14-15H,13H2,1-4H3;4*1H4/t;2*15?,16-;;;;;/m.10...../s1
InChIKeySDPNRTRJYWPIBI-OFDBPNJMSA-N
XLogP23.06
TPSA347.48 Ų
H-Bond Donors
H-Bond Acceptors32
Rotatable Bonds21
Heavy Atoms156
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002148.34
LogP ≤ 523.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1032

Analyze 9-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;methane;7-methyl-9-[(1S)-1-[4-[4-methyl-2-(trifluoromethyl)-4H-imidazol-5-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-9-[(1R)-1-[4-[4-methyl-2-(trifluoromethyl)-4H-imidazol-5-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-Cyclopropylpyridin-3-yl)-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one
CID 129139775
9-[[4-[1-Cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylpyridin-3-yl)purin-8-one
CID 129139870
7-Methyl-9-[1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]cyclopropyl]-2-(2-propan-2-ylpyridin-3-yl)purin-8-one
CID 129139919
2-(5-Fluoro-2-propan-2-ylpyridin-3-yl)-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one
CID 129139923
9-(3-Fluoro-4-(1-methyl-
CID 129140012
7-Cyclopropyl-2-(2-cyclopropylpyridin-3-yl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one
CID 129140015
7-methyl-9-[(1S)-1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-2-(2-propan-2-ylpyridin-3-yl)purin-8-one
CID 129140057
9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[4-(trifluoromethyl)piperidin-1-yl]pyridin-3-yl]-7H-purin-8-one
CID 129140066
9-(2-Fluoro-4-(1-methyl-
CID 129140121
9-(3,5-Difluoro-4-(1-
CID 129140148
7-methyl-9-[(1R)-1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-2-(2-propan-2-ylpyridin-3-yl)purin-8-one
CID 129140270
9-(2,6-Difluoro-4-(1-
CID 129140314

Frequently Asked Questions

What is the IUPAC name of 9-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;methane;7-methyl-9-[(1S)-1-[4-[4-methyl-2-(trifluoromethyl)-4H-imidazol-5-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-9-[(1R)-1-[4-[4-methyl-2-(trifluoromethyl)-4H-imidazol-5-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one?
The IUPAC name of 9-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;methane;7-methyl-9-[(1S)-1-[4-[4-methyl-2-(trifluoromethyl)-4H-imidazol-5-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-9-[(1R)-1-[4-[4-methyl-2-(trifluoromethyl)-4H-imidazol-5-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one (CID 160805327) is 9-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;methane;7-methyl-9-[(1S)-1-[4-[4-methyl-2-(trifluoromethyl)-4H-imidazol-5-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-9-[(1R)-1-[4-[4-methyl-2-(trifluoromethyl)-4H-imidazol-5-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one.
What is the SMILES notation for 9-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;methane;7-methyl-9-[(1S)-1-[4-[4-methyl-2-(trifluoromethyl)-4H-imidazol-5-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-9-[(1R)-1-[4-[4-methyl-2-(trifluoromethyl)-4H-imidazol-5-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one?
The canonical SMILES for 9-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;methane;7-methyl-9-[(1S)-1-[4-[4-methyl-2-(trifluoromethyl)-4H-imidazol-5-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-9-[(1R)-1-[4-[4-methyl-2-(trifluoromethyl)-4H-imidazol-5-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one is C.C.C.C.CC(C)c1ncccc1-c1ncc2c(n1)n(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)c(=O)n2C.CC(C)c1ncccc1-c1ncc2c(n1)n(Cc1ccc(-c3nc(C(F)(F)F)cn3C3CC3)cc1)c(=O)n2C.CC1N=C(C(F)(F)F)N=C1c1ccc([C@@H](C)n2c(=O)n(C)c3cnc(-c4cccnc4C(C)C)nc32)cc1.CC1N=C(C(F)(F)F)N=C1c1ccc([C@H](C)n2c(=O)n(C)c3cnc(-c4cccnc4C(C)C)nc32)cc1.
What is the InChIKey of 9-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;methane;7-methyl-9-[(1S)-1-[4-[4-methyl-2-(trifluoromethyl)-4H-imidazol-5-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-9-[(1R)-1-[4-[4-methyl-2-(trifluoromethyl)-4H-imidazol-5-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one?
The InChIKey is SDPNRTRJYWPIBI-OFDBPNJMSA-N. The full InChI is InChI=1S/C28H26F3N7O.2C27H26F3N7O.C26H24F3N7O.4CH4/c1-16(2)23-20(5-4-12-32-23)24-33-13-21-26(35-24)38(27(39)36(21)3)14-17-6-8-18(9-7-17)25-34-22(28(29,30)31)15-37(25)19-10-11-19;2*1-14(2)21-19(7-6-12-31-21)23-32-13-20-24(35-23)37(26(38)36(20)5)16(4)17-8-10-18(11-9-17)22-15(3)33-25(34-22)27(28,29)30;1-15(2)21-18(6-5-11-30-21)22-31-12-19-24(33-22)36(25(37)35(19)4)13-16-7-9-17(10-8-16)23-32-20(14-34(23)3)26(27,28)29;;;;/h4-9,12-13,15-16,19H,10-11,14H2,1-3H3;2*6-16H,1-5H3;5-12,14-15H,13H2,1-4H3;4*1H4/t;2*15?,16-;;;;;/m.10...../s1.
What are the key properties of 9-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;methane;7-methyl-9-[(1S)-1-[4-[4-methyl-2-(trifluoromethyl)-4H-imidazol-5-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-9-[(1R)-1-[4-[4-methyl-2-(trifluoromethyl)-4H-imidazol-5-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one?
9-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;methane;7-methyl-9-[(1S)-1-[4-[4-methyl-2-(trifluoromethyl)-4H-imidazol-5-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-9-[(1R)-1-[4-[4-methyl-2-(trifluoromethyl)-4H-imidazol-5-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one has a molecular weight of 2148.34 g/mol, XLogP of 23.06, 21 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;methane;7-methyl-9-[(1S)-1-[4-[4-methyl-2-(trifluoromethyl)-4H-imidazol-5-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-9-[(1R)-1-[4-[4-methyl-2-(trifluoromethyl)-4H-imidazol-5-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one is sourced from PubChem (CID 160805327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).