2-[2-(1-hydroxyethyl)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methyl 4-[1-[4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]pyrazol-3-yl]piperidine-1-carboxylate

C58H56F3N11O5 — CID 167606750

IUPAC2-[2-(1-hydroxyethyl)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methyl 4-[1-[4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]pyrazol-3-yl]piperidine-1-carboxylate
SMILESCC(O)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)C(=O)C2.COC(=O)N1CCC(c2ccn(-c3ccc(CN4C(=O)Cc5cnc(-c6ccccc6C(C)C)nc54)cc3)n2)CC1
InChIInChI=1S/C32H34N6O3.C26H22F3N5O2/c1-21(2)26-6-4-5-7-27(26)30-33-19-24-18-29(39)37(31(24)34-30)20-22-8-10-25(11-9-22)38-17-14-28(35-38)23-12-15-36(16-13-23)32(40)41-3;1-15(35)19-5-3-4-6-20(19)23-30-12-18-11-22(36)34(25(18)32-23)13-16-7-9-17(10-8-16)24-31-21(14-33(24)2)26(27,28)29/h4-11,14,17,19,21,23H,12-13,15-16,18,20H2,1-3H3;3-10,12,14-15,35H,11,13H2,1-2H3
InChIKeyKMHKKNBBGQFPCQ-UHFFFAOYSA-N
MW1044.15 g/mol
LogP10.19
Rot. Bonds11

About 2-[2-(1-hydroxyethyl)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methyl 4-[1-[4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]pyrazol-3-yl]piperidine-1-carboxylate

2-[2-(1-hydroxyethyl)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methyl 4-[1-[4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]pyrazol-3-yl]piperidine-1-carboxylate (PubChem CID 167606750) has the molecular formula C58H56F3N11O5 and a molecular weight of 1044.15 g/mol. Its IUPAC name is 2-[2-(1-hydroxyethyl)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methyl 4-[1-[4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]pyrazol-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2-[2-(1-hydroxyethyl)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methyl 4-[1-[4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]pyrazol-3-yl]piperidine-1-carboxylate
PubChem CID167606750
Molecular FormulaC58H56F3N11O5
Molecular Weight1044.15 g/mol
Exact Mass1043.44
IUPAC Name2-[2-(1-hydroxyethyl)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methyl 4-[1-[4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]pyrazol-3-yl]piperidine-1-carboxylate
SMILESCC(O)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)C(=O)C2.COC(=O)N1CCC(c2ccn(-c3ccc(CN4C(=O)Cc5cnc(-c6ccccc6C(C)C)nc54)cc3)n2)CC1
InChIInChI=1S/C32H34N6O3.C26H22F3N5O2/c1-21(2)26-6-4-5-7-27(26)30-33-19-24-18-29(39)37(31(24)34-30)20-22-8-10-25(11-9-22)38-17-14-28(35-38)23-12-15-36(16-13-23)32(40)41-3;1-15(35)19-5-3-4-6-20(19)23-30-12-18-11-22(36)34(25(18)32-23)13-16-7-9-17(10-8-16)24-31-21(14-33(24)2)26(27,28)29/h4-11,14,17,19,21,23H,12-13,15-16,18,20H2,1-3H3;3-10,12,14-15,35H,11,13H2,1-2H3
InChIKeyKMHKKNBBGQFPCQ-UHFFFAOYSA-N
XLogP10.19
TPSA177.59 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001044.15
LogP ≤ 510.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 2-[2-(1-hydroxyethyl)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methyl 4-[1-[4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]pyrazol-3-yl]piperidine-1-carboxylate 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

methyl (2S)-2-[[7-[[1-[4-[7-[[1-[3,5-difluoro-4-[3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl]-2-oxo-3H-pyrrol-3-yl]methyl]-3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]-3,5-difluorophenyl]-2-oxopyrrolidin-3-yl]methyl]-2-[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 154965462
7-[[4-(4-chloro-1-methyl-2H-imidazol-1-ium-2-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(5-chloro-3-methylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-[(1R)-1-methoxyethyl]phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(2-methylpyrrol-1-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]cyclopropyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 157082453
methane;7-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[(1R)-1-[4-(triazol-1-yl)phenyl]ethyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 157163912
7-[[4-(5-chloro-3-methylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;2-[2-[(1S)-1-methoxyethyl]phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-[(1R)-1-methoxyethyl]phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(2-methylpyrrol-1-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 157296634
methane;7-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-methyl-2-(2-propan-2-ylphenyl)-9-[(1R)-1-[4-(triazol-1-yl)phenyl]ethyl]purin-8-one;2-(2-propan-2-ylphenyl)-7-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 157371199
2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;7-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 157488036
7-[[4-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(2,5-dimethyl-1,2,4-triazol-3-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[5-(hydroxymethyl)-1-methylimidazol-4-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 157587828
7-[(1R)-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(1S)-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;7-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 158188037
2-[2-(1-hydroxycyclopropyl)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(2-hydroxypropan-2-yl)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(2-hydroxypropan-2-yl)phenyl]-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-(3H-pyrrol-2-yl)phenyl]methyl]purin-8-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propanoylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 158427900
7-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(1-methylpiperidin-4-yl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-5-(1-methylpiperidin-4-yl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[3-(1-methylpiperidin-3-yl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 158547037
Methyl 3-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-phenylpropanoate;2-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-1-phenylethanol;3-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-phenylpropanoic acid;1-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
CID 158885344
7-[[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)phenyl]methyl]-2-(3-fluoro-2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[2-(dimethylamino)ethyl]-2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]purin-8-one;9-[[4-[1-(2-hydroxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)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 158960641

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-hydroxyethyl)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methyl 4-[1-[4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]pyrazol-3-yl]piperidine-1-carboxylate?
The IUPAC name of 2-[2-(1-hydroxyethyl)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methyl 4-[1-[4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]pyrazol-3-yl]piperidine-1-carboxylate (CID 167606750) is 2-[2-(1-hydroxyethyl)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methyl 4-[1-[4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]pyrazol-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for 2-[2-(1-hydroxyethyl)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methyl 4-[1-[4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]pyrazol-3-yl]piperidine-1-carboxylate?
The canonical SMILES for 2-[2-(1-hydroxyethyl)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methyl 4-[1-[4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]pyrazol-3-yl]piperidine-1-carboxylate is CC(O)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)C(=O)C2.COC(=O)N1CCC(c2ccn(-c3ccc(CN4C(=O)Cc5cnc(-c6ccccc6C(C)C)nc54)cc3)n2)CC1.
What is the InChIKey of 2-[2-(1-hydroxyethyl)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methyl 4-[1-[4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]pyrazol-3-yl]piperidine-1-carboxylate?
The InChIKey is KMHKKNBBGQFPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O3.C26H22F3N5O2/c1-21(2)26-6-4-5-7-27(26)30-33-19-24-18-29(39)37(31(24)34-30)20-22-8-10-25(11-9-22)38-17-14-28(35-38)23-12-15-36(16-13-23)32(40)41-3;1-15(35)19-5-3-4-6-20(19)23-30-12-18-11-22(36)34(25(18)32-23)13-16-7-9-17(10-8-16)24-31-21(14-33(24)2)26(27,28)29/h4-11,14,17,19,21,23H,12-13,15-16,18,20H2,1-3H3;3-10,12,14-15,35H,11,13H2,1-2H3.
What are the key properties of 2-[2-(1-hydroxyethyl)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methyl 4-[1-[4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]pyrazol-3-yl]piperidine-1-carboxylate?
2-[2-(1-hydroxyethyl)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methyl 4-[1-[4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]pyrazol-3-yl]piperidine-1-carboxylate has a molecular weight of 1044.15 g/mol, XLogP of 10.19, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-hydroxyethyl)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methyl 4-[1-[4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]pyrazol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 167606750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).