2-(2-cyclopropyloxy-3-pyridinyl)-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;methane;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[3-(trifluoromethyl)cyclobutyl]-3-pyridinyl]purin-8-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one

C83H77F12N19O4 — CID 160639655

IUPAC2-(2-cyclopropyloxy-3-pyridinyl)-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;methane;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[3-(trifluoromethyl)cyclobutyl]-3-pyridinyl]purin-8-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESC.C.CC(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)C(=O)C2.Cn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)n(C)c3cnc(-c4cccnc4C4CC(C(F)(F)F)C4)nc32)cc1.Cn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)n(C)c3cnc(-c4cccnc4OC4CC4)nc32)cc1
InChIInChI=1S/C28H23F6N7O.C27H24F3N5O.C26H22F3N7O2.2CH4/c1-39-14-21(28(32,33)34)37-24(39)16-7-5-15(6-8-16)13-41-25-20(40(2)26(41)42)12-36-23(38-25)19-4-3-9-35-22(19)17-10-18(11-17)27(29,30)31;1-16(2)20-6-4-5-7-21(20)24-31-13-19-12-23(36)35(26(19)33-24)14-17-8-10-18(11-9-17)25-32-22(15-34(25)3)27(28,29)30;1-34-14-20(26(27,28)29)32-22(34)16-7-5-15(6-8-16)13-36-23-19(35(2)25(36)37)12-31-21(33-23)18-4-3-11-30-24(18)38-17-9-10-17;;/h3-9,12,14,17-18H,10-11,13H2,1-2H3;4-11,13,15-16H,12,14H2,1-3H3;3-8,11-12,14,17H,9-10,13H2,1-2H3;2*1H4
InChIKeyRIZVNXKZFCBQKG-UHFFFAOYSA-N
MW1632.63 g/mol
LogP16.96
Rot. Bonds16

About 2-(2-cyclopropyloxy-3-pyridinyl)-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;methane;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[3-(trifluoromethyl)cyclobutyl]-3-pyridinyl]purin-8-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one

2-(2-cyclopropyloxy-3-pyridinyl)-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;methane;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[3-(trifluoromethyl)cyclobutyl]-3-pyridinyl]purin-8-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 160639655) has the molecular formula C83H77F12N19O4 and a molecular weight of 1632.63 g/mol. Its IUPAC name is 2-(2-cyclopropyloxy-3-pyridinyl)-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;methane;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[3-(trifluoromethyl)cyclobutyl]-3-pyridinyl]purin-8-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name2-(2-cyclopropyloxy-3-pyridinyl)-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;methane;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[3-(trifluoromethyl)cyclobutyl]-3-pyridinyl]purin-8-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID160639655
Molecular FormulaC83H77F12N19O4
Molecular Weight1632.63 g/mol
Exact Mass1631.62
IUPAC Name2-(2-cyclopropyloxy-3-pyridinyl)-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;methane;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[3-(trifluoromethyl)cyclobutyl]-3-pyridinyl]purin-8-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESC.C.CC(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)C(=O)C2.Cn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)n(C)c3cnc(-c4cccnc4C4CC(C(F)(F)F)C4)nc32)cc1.Cn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)n(C)c3cnc(-c4cccnc4OC4CC4)nc32)cc1
InChIInChI=1S/C28H23F6N7O.C27H24F3N5O.C26H22F3N7O2.2CH4/c1-39-14-21(28(32,33)34)37-24(39)16-7-5-15(6-8-16)13-41-25-20(40(2)26(41)42)12-36-23(38-25)19-4-3-9-35-22(19)17-10-18(11-17)27(29,30)31;1-16(2)20-6-4-5-7-21(20)24-31-13-19-12-23(36)35(26(19)33-24)14-17-8-10-18(11-9-17)25-32-22(15-34(25)3)27(28,29)30;1-34-14-20(26(27,28)29)32-22(34)16-7-5-15(6-8-16)13-36-23-19(35(2)25(36)37)12-31-21(33-23)18-4-3-11-30-24(18)38-17-9-10-17;;/h3-9,12,14,17-18H,10-11,13H2,1-2H3;4-11,13,15-16H,12,14H2,1-3H3;3-8,11-12,14,17H,9-10,13H2,1-2H3;2*1H4
InChIKeyRIZVNXKZFCBQKG-UHFFFAOYSA-N
XLogP16.96
TPSA239.98 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds16
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001632.63
LogP ≤ 516.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Analyze 2-(2-cyclopropyloxy-3-pyridinyl)-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;methane;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[3-(trifluoromethyl)cyclobutyl]-3-pyridinyl]purin-8-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one with MolForge

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Related Compounds

2-(2-cyclopropyloxy-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 157232027
7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-pentan-3-yloxy-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 160666622
7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yloxy-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 160846756
7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 160846757
2-(2-cyclobutyloxy-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 160846758
2-(2-butan-2-yloxy-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 160846759
2-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 161369831
4-[8-amino-3-[(8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[8-amino-3-[(8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;1,2-dimethylcyclobutane
CID 145113953
2-chloro-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;2,6-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;[2-(difluoromethoxy)-3-pyridinyl]boronic acid;2-[2-(difluoromethoxy)-3-pyridinyl]-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
CID 157078040
2-[2-(difluoromethoxy)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;7-[[4-(1,4-dimethylpyrazol-3-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;2-(1-methylindol-7-yl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 157121825
2-(2-acetylphenyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(trifluoromethoxy)phenyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 157230794
2-(2-cyclopropyloxy-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-ethoxy-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(2-methoxyethoxy)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(2-methylpropoxy)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 157232025

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopropyloxy-3-pyridinyl)-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;methane;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[3-(trifluoromethyl)cyclobutyl]-3-pyridinyl]purin-8-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 2-(2-cyclopropyloxy-3-pyridinyl)-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;methane;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[3-(trifluoromethyl)cyclobutyl]-3-pyridinyl]purin-8-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 160639655) is 2-(2-cyclopropyloxy-3-pyridinyl)-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;methane;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[3-(trifluoromethyl)cyclobutyl]-3-pyridinyl]purin-8-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 2-(2-cyclopropyloxy-3-pyridinyl)-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;methane;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[3-(trifluoromethyl)cyclobutyl]-3-pyridinyl]purin-8-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 2-(2-cyclopropyloxy-3-pyridinyl)-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;methane;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[3-(trifluoromethyl)cyclobutyl]-3-pyridinyl]purin-8-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is C.C.CC(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)C(=O)C2.Cn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)n(C)c3cnc(-c4cccnc4C4CC(C(F)(F)F)C4)nc32)cc1.Cn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)n(C)c3cnc(-c4cccnc4OC4CC4)nc32)cc1.
What is the InChIKey of 2-(2-cyclopropyloxy-3-pyridinyl)-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;methane;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[3-(trifluoromethyl)cyclobutyl]-3-pyridinyl]purin-8-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is RIZVNXKZFCBQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F6N7O.C27H24F3N5O.C26H22F3N7O2.2CH4/c1-39-14-21(28(32,33)34)37-24(39)16-7-5-15(6-8-16)13-41-25-20(40(2)26(41)42)12-36-23(38-25)19-4-3-9-35-22(19)17-10-18(11-17)27(29,30)31;1-16(2)20-6-4-5-7-21(20)24-31-13-19-12-23(36)35(26(19)33-24)14-17-8-10-18(11-9-17)25-32-22(15-34(25)3)27(28,29)30;1-34-14-20(26(27,28)29)32-22(34)16-7-5-15(6-8-16)13-36-23-19(35(2)25(36)37)12-31-21(33-23)18-4-3-11-30-24(18)38-17-9-10-17;;/h3-9,12,14,17-18H,10-11,13H2,1-2H3;4-11,13,15-16H,12,14H2,1-3H3;3-8,11-12,14,17H,9-10,13H2,1-2H3;2*1H4.
What are the key properties of 2-(2-cyclopropyloxy-3-pyridinyl)-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;methane;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[3-(trifluoromethyl)cyclobutyl]-3-pyridinyl]purin-8-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
2-(2-cyclopropyloxy-3-pyridinyl)-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;methane;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[3-(trifluoromethyl)cyclobutyl]-3-pyridinyl]purin-8-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 1632.63 g/mol, XLogP of 16.96, 16 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopropyloxy-3-pyridinyl)-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;methane;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[3-(trifluoromethyl)cyclobutyl]-3-pyridinyl]purin-8-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 160639655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).