2-[4-[[4-[4-[(1-hydroxycyclobutyl)methoxy]cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile

C33H37N5O3 — CID 67009709

IUPAC2-[4-[[4-[4-[(1-hydroxycyclobutyl)methoxy]cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
SMILESCCCc1c(Cc2ccc(-c3ccccc3C#N)cc2)c(=O)n(C2CCC(OCC3(O)CCC3)CC2)c2ncnn12
InChIInChI=1S/C33H37N5O3/c1-2-6-30-29(19-23-9-11-24(12-10-23)28-8-4-3-7-25(28)20-34)31(39)37(32-35-22-36-38(30)32)26-13-15-27(16-14-26)41-21-33(40)17-5-18-33/h3-4,7-12,22,26-27,40H,2,5-6,13-19,21H2,1H3
InChIKeyFLDBVAVBMPPWDB-UHFFFAOYSA-N
MW551.69 g/mol
LogP5.39
Rot. Bonds9

About 2-[4-[[4-[4-[(1-hydroxycyclobutyl)methoxy]cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile

2-[4-[[4-[4-[(1-hydroxycyclobutyl)methoxy]cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile (PubChem CID 67009709) has the molecular formula C33H37N5O3 and a molecular weight of 551.69 g/mol. Its IUPAC name is 2-[4-[[4-[4-[(1-hydroxycyclobutyl)methoxy]cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[4-[4-[(1-hydroxycyclobutyl)methoxy]cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
PubChem CID67009709
Molecular FormulaC33H37N5O3
Molecular Weight551.69 g/mol
Exact Mass551.29
IUPAC Name2-[4-[[4-[4-[(1-hydroxycyclobutyl)methoxy]cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
SMILESCCCc1c(Cc2ccc(-c3ccccc3C#N)cc2)c(=O)n(C2CCC(OCC3(O)CCC3)CC2)c2ncnn12
InChIInChI=1S/C33H37N5O3/c1-2-6-30-29(19-23-9-11-24(12-10-23)28-8-4-3-7-25(28)20-34)31(39)37(32-35-22-36-38(30)32)26-13-15-27(16-14-26)41-21-33(40)17-5-18-33/h3-4,7-12,22,26-27,40H,2,5-6,13-19,21H2,1H3
InChIKeyFLDBVAVBMPPWDB-UHFFFAOYSA-N
XLogP5.39
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.69
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-[[4-[4-[(1-hydroxycyclobutyl)methoxy]cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[4-[(1-hydroxycyclobutyl)methoxy]cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[[4-[4-[(1-hydroxycyclobutyl)methoxy]cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile (CID 67009709) is 2-[4-[[4-[4-[(1-hydroxycyclobutyl)methoxy]cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[[4-[4-[(1-hydroxycyclobutyl)methoxy]cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[[4-[4-[(1-hydroxycyclobutyl)methoxy]cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile is CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2)c(=O)n(C2CCC(OCC3(O)CCC3)CC2)c2ncnn12.
What is the InChIKey of 2-[4-[[4-[4-[(1-hydroxycyclobutyl)methoxy]cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile?
The InChIKey is FLDBVAVBMPPWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O3/c1-2-6-30-29(19-23-9-11-24(12-10-23)28-8-4-3-7-25(28)20-34)31(39)37(32-35-22-36-38(30)32)26-13-15-27(16-14-26)41-21-33(40)17-5-18-33/h3-4,7-12,22,26-27,40H,2,5-6,13-19,21H2,1H3.
What are the key properties of 2-[4-[[4-[4-[(1-hydroxycyclobutyl)methoxy]cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile?
2-[4-[[4-[4-[(1-hydroxycyclobutyl)methoxy]cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile has a molecular weight of 551.69 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[4-[(1-hydroxycyclobutyl)methoxy]cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile is sourced from PubChem (CID 67009709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).