2-[4-methyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one

C21H28N6O2 — CID 78147347

IUPAC2-[4-methyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCC1CN(Cc2ccncc2)CC1C1NC(=O)c2cnc(C3CCOCC3)n2N1
InChIInChI=1S/C21H28N6O2/c1-14-11-26(12-15-2-6-22-7-3-15)13-17(14)19-24-21(28)18-10-23-20(27(18)25-19)16-4-8-29-9-5-16/h2-3,6-7,10,14,16-17,19,25H,4-5,8-9,11-13H2,1H3,(H,24,28)
InChIKeySMSLNHYBDKMYAJ-UHFFFAOYSA-N
MW396.50 g/mol
LogP1.55
Rot. Bonds4

About 2-[4-methyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one

2-[4-methyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 78147347) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 2-[4-methyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[4-methyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID78147347
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name2-[4-methyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCC1CN(Cc2ccncc2)CC1C1NC(=O)c2cnc(C3CCOCC3)n2N1
InChIInChI=1S/C21H28N6O2/c1-14-11-26(12-15-2-6-22-7-3-15)13-17(14)19-24-21(28)18-10-23-20(27(18)25-19)16-4-8-29-9-5-16/h2-3,6-7,10,14,16-17,19,25H,4-5,8-9,11-13H2,1H3,(H,24,28)
InChIKeySMSLNHYBDKMYAJ-UHFFFAOYSA-N
XLogP1.55
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-methyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[4-methyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 78147347) is 2-[4-methyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[4-methyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[4-methyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one is CC1CN(Cc2ccncc2)CC1C1NC(=O)c2cnc(C3CCOCC3)n2N1.
What is the InChIKey of 2-[4-methyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is SMSLNHYBDKMYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-14-11-26(12-15-2-6-22-7-3-15)13-17(14)19-24-21(28)18-10-23-20(27(18)25-19)16-4-8-29-9-5-16/h2-3,6-7,10,14,16-17,19,25H,4-5,8-9,11-13H2,1H3,(H,24,28).
What are the key properties of 2-[4-methyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
2-[4-methyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 396.50 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 78147347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).