5-[1-[4-[[2-(azetidin-1-yl)pyrimidin-4-yl]methoxy]phenyl]cyclobutyl]-3-chloro-2-methylbenzonitrile

C26H25ClN4O — CID 176626417

IUPAC5-[1-[4-[[2-(azetidin-1-yl)pyrimidin-4-yl]methoxy]phenyl]cyclobutyl]-3-chloro-2-methylbenzonitrile
SMILESCc1c(Cl)cc(C2(c3ccc(OCc4ccnc(N5CCC5)n4)cc3)CCC2)cc1C#N
InChIInChI=1S/C26H25ClN4O/c1-18-19(16-28)14-21(15-24(18)27)26(9-2-10-26)20-4-6-23(7-5-20)32-17-22-8-11-29-25(30-22)31-12-3-13-31/h4-8,11,14-15H,2-3,9-10,12-13,17H2,1H3
InChIKeyJVTIODLFLKKSTF-UHFFFAOYSA-N
MW444.97 g/mol
LogP5.57
Rot. Bonds6

About 5-[1-[4-[[2-(azetidin-1-yl)pyrimidin-4-yl]methoxy]phenyl]cyclobutyl]-3-chloro-2-methylbenzonitrile

5-[1-[4-[[2-(azetidin-1-yl)pyrimidin-4-yl]methoxy]phenyl]cyclobutyl]-3-chloro-2-methylbenzonitrile (PubChem CID 176626417) has the molecular formula C26H25ClN4O and a molecular weight of 444.97 g/mol. Its IUPAC name is 5-[1-[4-[[2-(azetidin-1-yl)pyrimidin-4-yl]methoxy]phenyl]cyclobutyl]-3-chloro-2-methylbenzonitrile.

Molecular Properties

Compound Name5-[1-[4-[[2-(azetidin-1-yl)pyrimidin-4-yl]methoxy]phenyl]cyclobutyl]-3-chloro-2-methylbenzonitrile
PubChem CID176626417
Molecular FormulaC26H25ClN4O
Molecular Weight444.97 g/mol
Exact Mass444.17
IUPAC Name5-[1-[4-[[2-(azetidin-1-yl)pyrimidin-4-yl]methoxy]phenyl]cyclobutyl]-3-chloro-2-methylbenzonitrile
SMILESCc1c(Cl)cc(C2(c3ccc(OCc4ccnc(N5CCC5)n4)cc3)CCC2)cc1C#N
InChIInChI=1S/C26H25ClN4O/c1-18-19(16-28)14-21(15-24(18)27)26(9-2-10-26)20-4-6-23(7-5-20)32-17-22-8-11-29-25(30-22)31-12-3-13-31/h4-8,11,14-15H,2-3,9-10,12-13,17H2,1H3
InChIKeyJVTIODLFLKKSTF-UHFFFAOYSA-N
XLogP5.57
TPSA62.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.97
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-6-[4-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrimidin-2-yl]-2,6-diazaspiro[3.4]octane
CID 176625502
(3S)-1-[4-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrimidin-2-yl]pyrrolidin-3-ol
CID 176625993
6-[4-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrimidin-2-yl]-2,6-diazaspiro[3.4]octane
CID 176626260
4-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]-2-(triazol-1-yl)pyrimidine
CID 176625670
2-[4-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrimidin-2-yl]-2,7-diazaspiro[4.4]nonane
CID 176625968
7-[4-[[4-[3-(4-methylphenyl)oxetan-3-yl]phenoxy]methyl]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane
CID 176626346
3-chloro-5-[2-[4-[[2-(2,7-diazaspiro[3.5]nonan-2-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
CID 163378431
3-chloro-5-[2-[4-[[2-(4-piperidin-4-ylpiperazin-1-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
CID 163378353
4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]-2-(4-methylpiperazin-1-yl)pyrimidine
CID 176626342
3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-(3,9-diazaspiro[5.5]undecan-3-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid
CID 175725840
3-[2-[4-[[2-[4-[1-(7-azaspiro[3.5]nonan-2-yl)piperidin-4-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-5-chlorobenzonitrile
CID 163378303
3-[4-[4-[4-[[4-[2-(3-chloro-5-cyano-4-ethoxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]piperidin-1-yl]azetidine-1-carboxylic acid
CID 175725727

Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-[[2-(azetidin-1-yl)pyrimidin-4-yl]methoxy]phenyl]cyclobutyl]-3-chloro-2-methylbenzonitrile?
The IUPAC name of 5-[1-[4-[[2-(azetidin-1-yl)pyrimidin-4-yl]methoxy]phenyl]cyclobutyl]-3-chloro-2-methylbenzonitrile (CID 176626417) is 5-[1-[4-[[2-(azetidin-1-yl)pyrimidin-4-yl]methoxy]phenyl]cyclobutyl]-3-chloro-2-methylbenzonitrile.
What is the SMILES notation for 5-[1-[4-[[2-(azetidin-1-yl)pyrimidin-4-yl]methoxy]phenyl]cyclobutyl]-3-chloro-2-methylbenzonitrile?
The canonical SMILES for 5-[1-[4-[[2-(azetidin-1-yl)pyrimidin-4-yl]methoxy]phenyl]cyclobutyl]-3-chloro-2-methylbenzonitrile is Cc1c(Cl)cc(C2(c3ccc(OCc4ccnc(N5CCC5)n4)cc3)CCC2)cc1C#N.
What is the InChIKey of 5-[1-[4-[[2-(azetidin-1-yl)pyrimidin-4-yl]methoxy]phenyl]cyclobutyl]-3-chloro-2-methylbenzonitrile?
The InChIKey is JVTIODLFLKKSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O/c1-18-19(16-28)14-21(15-24(18)27)26(9-2-10-26)20-4-6-23(7-5-20)32-17-22-8-11-29-25(30-22)31-12-3-13-31/h4-8,11,14-15H,2-3,9-10,12-13,17H2,1H3.
What are the key properties of 5-[1-[4-[[2-(azetidin-1-yl)pyrimidin-4-yl]methoxy]phenyl]cyclobutyl]-3-chloro-2-methylbenzonitrile?
5-[1-[4-[[2-(azetidin-1-yl)pyrimidin-4-yl]methoxy]phenyl]cyclobutyl]-3-chloro-2-methylbenzonitrile has a molecular weight of 444.97 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[4-[[2-(azetidin-1-yl)pyrimidin-4-yl]methoxy]phenyl]cyclobutyl]-3-chloro-2-methylbenzonitrile is sourced from PubChem (CID 176626417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).