6-(2-methoxy-4-pyridinyl)-4-[4-[5-methyl-4-[3-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidine

C29H27F3N6O2 — CID 149426462

IUPAC6-(2-methoxy-4-pyridinyl)-4-[4-[5-methyl-4-[3-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidine
SMILESCOc1cc(C2=Cc3c(ncnc3N3CCC(c4nc(-c5cccc(OC(F)(F)F)c5)c(C)[nH]4)CC3)C2)ccn1
InChIInChI=1S/C29H27F3N6O2/c1-17-26(20-4-3-5-22(12-20)40-29(30,31)32)37-27(36-17)18-7-10-38(11-8-18)28-23-13-21(14-24(23)34-16-35-28)19-6-9-33-25(15-19)39-2/h3-6,9,12-13,15-16,18H,7-8,10-11,14H2,1-2H3,(H,36,37)
InChIKeyYUEXMSBGRFGUCD-UHFFFAOYSA-N
MW548.57 g/mol
LogP5.96
Rot. Bonds6

About 6-(2-methoxy-4-pyridinyl)-4-[4-[5-methyl-4-[3-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidine

6-(2-methoxy-4-pyridinyl)-4-[4-[5-methyl-4-[3-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidine (PubChem CID 149426462) has the molecular formula C29H27F3N6O2 and a molecular weight of 548.57 g/mol. Its IUPAC name is 6-(2-methoxy-4-pyridinyl)-4-[4-[5-methyl-4-[3-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidine.

Molecular Properties

Compound Name6-(2-methoxy-4-pyridinyl)-4-[4-[5-methyl-4-[3-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidine
PubChem CID149426462
Molecular FormulaC29H27F3N6O2
Molecular Weight548.57 g/mol
Exact Mass548.21
IUPAC Name6-(2-methoxy-4-pyridinyl)-4-[4-[5-methyl-4-[3-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidine
SMILESCOc1cc(C2=Cc3c(ncnc3N3CCC(c4nc(-c5cccc(OC(F)(F)F)c5)c(C)[nH]4)CC3)C2)ccn1
InChIInChI=1S/C29H27F3N6O2/c1-17-26(20-4-3-5-22(12-20)40-29(30,31)32)37-27(36-17)18-7-10-38(11-8-18)28-23-13-21(14-24(23)34-16-35-28)19-6-9-33-25(15-19)39-2/h3-6,9,12-13,15-16,18H,7-8,10-11,14H2,1-2H3,(H,36,37)
InChIKeyYUEXMSBGRFGUCD-UHFFFAOYSA-N
XLogP5.96
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.57
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-(2-methoxy-4-pyridinyl)-4-[4-[5-methyl-4-[3-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidine with MolForge

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Related Compounds

N-[(1-methylpiperidin-4-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine
CID 24795070
7-butyl-6-(4-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine
CID 3641059
(3R,4S)-1-[6-(6-methoxypyridin-3-yl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
CID 24180585
6-(4-methoxyphenyl)-7-methyl-5H-pyrrolo[2,3-b]pyrazine
CID 6538782
6-(3,4-dimethoxyphenyl)-7-methyl-5H-pyrrolo[2,3-b]pyrazine
CID 6538783
6-(4-methoxyphenyl)-7-propyl-5H-pyrrolo[2,3-b]pyrazine
CID 6538784
6-phenyl[5H]pyrrolo[2,3-b]pyrazine (aloisine) 36
CID 6538786
6-phenyl[5H]pyrrolo[2,3-b]pyrazine (aloisine) 34
CID 6538787
7-(cyclopropylmethyl)-6-(4-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine
CID 6538789
Rwj-68354
CID 9819053
2-(4-Fluoro-phenoxy)-4-[5-(4-fluoro-phenyl)-3-piperidin-4-yl-3H-imidazol-4-yl]-pyrimidine
CID 9910722
2-(2,3-Dimethylphenoxy)-4-[4-(4-Fluorophenyl)-1-(Piperidin-4-Yl)-1h-Imidazol-5-Yl]pyrimidine
CID 18536630

Frequently Asked Questions

What is the IUPAC name of 6-(2-methoxy-4-pyridinyl)-4-[4-[5-methyl-4-[3-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidine?
The IUPAC name of 6-(2-methoxy-4-pyridinyl)-4-[4-[5-methyl-4-[3-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidine (CID 149426462) is 6-(2-methoxy-4-pyridinyl)-4-[4-[5-methyl-4-[3-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidine.
What is the SMILES notation for 6-(2-methoxy-4-pyridinyl)-4-[4-[5-methyl-4-[3-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidine?
The canonical SMILES for 6-(2-methoxy-4-pyridinyl)-4-[4-[5-methyl-4-[3-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidine is COc1cc(C2=Cc3c(ncnc3N3CCC(c4nc(-c5cccc(OC(F)(F)F)c5)c(C)[nH]4)CC3)C2)ccn1.
What is the InChIKey of 6-(2-methoxy-4-pyridinyl)-4-[4-[5-methyl-4-[3-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidine?
The InChIKey is YUEXMSBGRFGUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O2/c1-17-26(20-4-3-5-22(12-20)40-29(30,31)32)37-27(36-17)18-7-10-38(11-8-18)28-23-13-21(14-24(23)34-16-35-28)19-6-9-33-25(15-19)39-2/h3-6,9,12-13,15-16,18H,7-8,10-11,14H2,1-2H3,(H,36,37).
What are the key properties of 6-(2-methoxy-4-pyridinyl)-4-[4-[5-methyl-4-[3-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidine?
6-(2-methoxy-4-pyridinyl)-4-[4-[5-methyl-4-[3-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidine has a molecular weight of 548.57 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methoxy-4-pyridinyl)-4-[4-[5-methyl-4-[3-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidine is sourced from PubChem (CID 149426462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).