7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(oxolan-2-ylmethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

C28H25F3N6O3 — CID 161238975

IUPAC7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(oxolan-2-ylmethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCn1cc(C(F)(F)F)nc1-c1ccc(CN2C(=O)Cc3cnc(-c4cccnc4OCC4CCCO4)nc32)cc1
InChIInChI=1S/C28H25F3N6O3/c1-36-15-22(28(29,30)31)34-25(36)18-8-6-17(7-9-18)14-37-23(38)12-19-13-33-24(35-26(19)37)21-5-2-10-32-27(21)40-16-20-4-3-11-39-20/h2,5-10,13,15,20H,3-4,11-12,14,16H2,1H3
InChIKeyYQJGLQUBZWZQQU-UHFFFAOYSA-N
MW550.54 g/mol
LogP4.61
Rot. Bonds7

About 7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(oxolan-2-ylmethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(oxolan-2-ylmethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 161238975) has the molecular formula C28H25F3N6O3 and a molecular weight of 550.54 g/mol. Its IUPAC name is 7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(oxolan-2-ylmethoxy)-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-(oxolan-2-ylmethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID161238975
Molecular FormulaC28H25F3N6O3
Molecular Weight550.54 g/mol
Exact Mass550.19
IUPAC Name7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(oxolan-2-ylmethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCn1cc(C(F)(F)F)nc1-c1ccc(CN2C(=O)Cc3cnc(-c4cccnc4OCC4CCCO4)nc32)cc1
InChIInChI=1S/C28H25F3N6O3/c1-36-15-22(28(29,30)31)34-25(36)18-8-6-17(7-9-18)14-37-23(38)12-19-13-33-24(35-26(19)37)21-5-2-10-32-27(21)40-16-20-4-3-11-39-20/h2,5-10,13,15,20H,3-4,11-12,14,16H2,1H3
InChIKeyYQJGLQUBZWZQQU-UHFFFAOYSA-N
XLogP4.61
TPSA95.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.54
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(oxolan-2-ylmethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(oxolan-2-ylmethoxy)-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-(oxolan-2-ylmethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 161238975) is 7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(oxolan-2-ylmethoxy)-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-(oxolan-2-ylmethoxy)-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-(oxolan-2-ylmethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is Cn1cc(C(F)(F)F)nc1-c1ccc(CN2C(=O)Cc3cnc(-c4cccnc4OCC4CCCO4)nc32)cc1.
What is the InChIKey of 7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(oxolan-2-ylmethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is YQJGLQUBZWZQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N6O3/c1-36-15-22(28(29,30)31)34-25(36)18-8-6-17(7-9-18)14-37-23(38)12-19-13-33-24(35-26(19)37)21-5-2-10-32-27(21)40-16-20-4-3-11-39-20/h2,5-10,13,15,20H,3-4,11-12,14,16H2,1H3.
What are the key properties of 7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(oxolan-2-ylmethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(oxolan-2-ylmethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 550.54 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 8 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-(oxolan-2-ylmethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 161238975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).