2-[4-[[4-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-3-fluorophenyl]benzonitrile

C30H32FN5O2 — CID 67008718

IUPAC2-[4-[[4-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-3-fluorophenyl]benzonitrile
SMILESCCCc1c(Cc2ccc(-c3ccccc3C#N)cc2F)c(=O)n(C2C[C@@H](C)O[C@@H](C)C2)c2nc(C)nn12
InChIInChI=1S/C30H32FN5O2/c1-5-8-28-26(15-22-12-11-21(16-27(22)31)25-10-7-6-9-23(25)17-32)29(37)35(30-33-20(4)34-36(28)30)24-13-18(2)38-19(3)14-24/h6-7,9-12,16,18-19,24H,5,8,13-15H2,1-4H3/t18-,19+,24?
InChIKeyDTADLNYMKUBMAW-QRQCMCJISA-N
MW513.62 g/mol
LogP5.55
Rot. Bonds6

About 2-[4-[[4-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-3-fluorophenyl]benzonitrile

2-[4-[[4-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-3-fluorophenyl]benzonitrile (PubChem CID 67008718) has the molecular formula C30H32FN5O2 and a molecular weight of 513.62 g/mol. Its IUPAC name is 2-[4-[[4-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-3-fluorophenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[4-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-3-fluorophenyl]benzonitrile
PubChem CID67008718
Molecular FormulaC30H32FN5O2
Molecular Weight513.62 g/mol
Exact Mass513.25
IUPAC Name2-[4-[[4-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-3-fluorophenyl]benzonitrile
SMILESCCCc1c(Cc2ccc(-c3ccccc3C#N)cc2F)c(=O)n(C2C[C@@H](C)O[C@@H](C)C2)c2nc(C)nn12
InChIInChI=1S/C30H32FN5O2/c1-5-8-28-26(15-22-12-11-21(16-27(22)31)25-10-7-6-9-23(25)17-32)29(37)35(30-33-20(4)34-36(28)30)24-13-18(2)38-19(3)14-24/h6-7,9-12,16,18-19,24H,5,8,13-15H2,1-4H3/t18-,19+,24?
InChIKeyDTADLNYMKUBMAW-QRQCMCJISA-N
XLogP5.55
TPSA85.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.62
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[4-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-3-fluorophenyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-3-fluorophenyl]benzonitrile?
The IUPAC name of 2-[4-[[4-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-3-fluorophenyl]benzonitrile (CID 67008718) is 2-[4-[[4-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-3-fluorophenyl]benzonitrile.
What is the SMILES notation for 2-[4-[[4-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-3-fluorophenyl]benzonitrile?
The canonical SMILES for 2-[4-[[4-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-3-fluorophenyl]benzonitrile is CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2F)c(=O)n(C2C[C@@H](C)O[C@@H](C)C2)c2nc(C)nn12.
What is the InChIKey of 2-[4-[[4-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-3-fluorophenyl]benzonitrile?
The InChIKey is DTADLNYMKUBMAW-QRQCMCJISA-N. The full InChI is InChI=1S/C30H32FN5O2/c1-5-8-28-26(15-22-12-11-21(16-27(22)31)25-10-7-6-9-23(25)17-32)29(37)35(30-33-20(4)34-36(28)30)24-13-18(2)38-19(3)14-24/h6-7,9-12,16,18-19,24H,5,8,13-15H2,1-4H3/t18-,19+,24?.
What are the key properties of 2-[4-[[4-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-3-fluorophenyl]benzonitrile?
2-[4-[[4-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-3-fluorophenyl]benzonitrile has a molecular weight of 513.62 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-3-fluorophenyl]benzonitrile is sourced from PubChem (CID 67008718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).