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

C28H27F3N6O2 — CID 160666622

IUPAC7-[[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
SMILESCCC(CC)Oc1ncccc1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)C(=O)C2
InChIInChI=1S/C28H27F3N6O2/c1-4-20(5-2)39-27-21(7-6-12-32-27)24-33-14-19-13-23(38)37(26(19)35-24)15-17-8-10-18(11-9-17)25-34-22(16-36(25)3)28(29,30)31/h6-12,14,16,20H,4-5,13,15H2,1-3H3
InChIKeyCQKVMPXOWWFTOY-UHFFFAOYSA-N
MW536.56 g/mol
LogP5.61
Rot. Bonds8

About 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

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 (PubChem CID 160666622) has the molecular formula C28H27F3N6O2 and a molecular weight of 536.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[[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
PubChem CID160666622
Molecular FormulaC28H27F3N6O2
Molecular Weight536.56 g/mol
Exact Mass536.21
IUPAC Name7-[[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
SMILESCCC(CC)Oc1ncccc1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)C(=O)C2
InChIInChI=1S/C28H27F3N6O2/c1-4-20(5-2)39-27-21(7-6-12-32-27)24-33-14-19-13-23(38)37(26(19)35-24)15-17-8-10-18(11-9-17)25-34-22(16-36(25)3)28(29,30)31/h6-12,14,16,20H,4-5,13,15H2,1-3H3
InChIKeyCQKVMPXOWWFTOY-UHFFFAOYSA-N
XLogP5.61
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.56
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[8-amino-3-[(6R,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)pyridin-2-yl]benzamide
CID 77106864
[(3S)-3-[8-(6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 155521814
9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-7H-purin-8-one
CID 56592817
8-[6-[[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]pyridin-3-yl]-1,3-dipropyl-7H-purine-2,6-dione
CID 66894029
6-(5-methyl-pyridin-2-yl)-2-phenoxymethyl-7,8-dihydro-6H-imidazo[1,2-c]pyrimidin-5-one
CID 68290315
6-(5-Fluoro-4-methyl-2-pyridinyl)-2-(phenoxymethyl)-7,8-dihydroimidazo[1,2-c]pyrimidin-5-one
CID 68308473
8-[6-[[5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]pyridin-3-yl]-1,3-dipropyl-7H-purine-2,6-dione
CID 69029783
7-[(2,3-Difluorophenyl)methyl]-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxypyrrolo[2,3-d]pyrimidine
CID 70695785
6-{[(3S)-1-(cyclopropylcarbonyl)pyrrolidin-3-yl]oxy}-9-ethyl-8-[6-(trifluoromethyl)pyridin-3-yl]-9H-purine
CID 90166867
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-propan-2-yloxy-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 90283304
9-methyl-6-[6-[2-[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]ethoxy]-5-(trifluoromethyl)pyridin-3-yl]purine-2-carbonitrile
CID 72194086
6-({(3S)-1-[(3,3-difluorocyclobutyl)carbonyl]pyr-rolidin-3-yl}oxy)-9-ethyl-8-(5-fluoro-6-methoxypyridin-3-yl)-9H-purine
CID 90166693

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(CC)Oc1ncccc1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)C(=O)C2.
What is the InChIKey of 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?
The InChIKey is CQKVMPXOWWFTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O2/c1-4-20(5-2)39-27-21(7-6-12-32-27)24-33-14-19-13-23(38)37(26(19)35-24)15-17-8-10-18(11-9-17)25-34-22(16-36(25)3)28(29,30)31/h6-12,14,16,20H,4-5,13,15H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 536.56 g/mol, XLogP of 5.61, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160666622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).