3-(2,3-dihydro-1H-isoindol-5-ylmethylamino)pyrazine-2-carbonitrile

C14H13N5 — CID 105358018

IUPAC3-(2,3-dihydro-1H-isoindol-5-ylmethylamino)pyrazine-2-carbonitrile
SMILESN#Cc1nccnc1NCc1ccc2c(c1)CNC2
InChIInChI=1S/C14H13N5/c15-6-13-14(18-4-3-17-13)19-7-10-1-2-11-8-16-9-12(11)5-10/h1-5,16H,7-9H2,(H,18,19)
InChIKeyQVKAHABVJVLQBU-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.56
Rot. Bonds3

About 3-(2,3-dihydro-1H-isoindol-5-ylmethylamino)pyrazine-2-carbonitrile

3-(2,3-dihydro-1H-isoindol-5-ylmethylamino)pyrazine-2-carbonitrile (PubChem CID 105358018) has the molecular formula C14H13N5 and a molecular weight of 251.29 g/mol. Its IUPAC name is 3-(2,3-dihydro-1H-isoindol-5-ylmethylamino)pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-(2,3-dihydro-1H-isoindol-5-ylmethylamino)pyrazine-2-carbonitrile
PubChem CID105358018
Molecular FormulaC14H13N5
Molecular Weight251.29 g/mol
Exact Mass251.12
IUPAC Name3-(2,3-dihydro-1H-isoindol-5-ylmethylamino)pyrazine-2-carbonitrile
SMILESN#Cc1nccnc1NCc1ccc2c(c1)CNC2
InChIInChI=1S/C14H13N5/c15-6-13-14(18-4-3-17-13)19-7-10-1-2-11-8-16-9-12(11)5-10/h1-5,16H,7-9H2,(H,18,19)
InChIKeyQVKAHABVJVLQBU-UHFFFAOYSA-N
XLogP1.56
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1H-isoindol-5-ylmethylamino)pyrazine-2-carbonitrile?
The IUPAC name of 3-(2,3-dihydro-1H-isoindol-5-ylmethylamino)pyrazine-2-carbonitrile (CID 105358018) is 3-(2,3-dihydro-1H-isoindol-5-ylmethylamino)pyrazine-2-carbonitrile.
What is the SMILES notation for 3-(2,3-dihydro-1H-isoindol-5-ylmethylamino)pyrazine-2-carbonitrile?
The canonical SMILES for 3-(2,3-dihydro-1H-isoindol-5-ylmethylamino)pyrazine-2-carbonitrile is N#Cc1nccnc1NCc1ccc2c(c1)CNC2.
What is the InChIKey of 3-(2,3-dihydro-1H-isoindol-5-ylmethylamino)pyrazine-2-carbonitrile?
The InChIKey is QVKAHABVJVLQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5/c15-6-13-14(18-4-3-17-13)19-7-10-1-2-11-8-16-9-12(11)5-10/h1-5,16H,7-9H2,(H,18,19).
What are the key properties of 3-(2,3-dihydro-1H-isoindol-5-ylmethylamino)pyrazine-2-carbonitrile?
3-(2,3-dihydro-1H-isoindol-5-ylmethylamino)pyrazine-2-carbonitrile has a molecular weight of 251.29 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1H-isoindol-5-ylmethylamino)pyrazine-2-carbonitrile is sourced from PubChem (CID 105358018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).