2-(2-amino-3-pyridinyl)-1-[4-(hydroxymethyl)phenyl]-5-isocyanoimidazo[4,5-b]pyrazine-6-carbonitrile

C19H12N8O — CID 171599317

IUPAC2-(2-amino-3-pyridinyl)-1-[4-(hydroxymethyl)phenyl]-5-isocyanoimidazo[4,5-b]pyrazine-6-carbonitrile
SMILES[C-]#[N+]c1nc2nc(-c3cccnc3N)n(-c3ccc(CO)cc3)c2nc1C#N
InChIInChI=1S/C19H12N8O/c1-22-16-14(9-20)24-19-17(25-16)26-18(13-3-2-8-23-15(13)21)27(19)12-6-4-11(10-28)5-7-12/h2-8,28H,10H2,(H2,21,23)
InChIKeyGBUICSDSDFVCTR-UHFFFAOYSA-N
MW368.36 g/mol
LogP2.37
Rot. Bonds3

About 2-(2-amino-3-pyridinyl)-1-[4-(hydroxymethyl)phenyl]-5-isocyanoimidazo[4,5-b]pyrazine-6-carbonitrile

2-(2-amino-3-pyridinyl)-1-[4-(hydroxymethyl)phenyl]-5-isocyanoimidazo[4,5-b]pyrazine-6-carbonitrile (PubChem CID 171599317) has the molecular formula C19H12N8O and a molecular weight of 368.36 g/mol. Its IUPAC name is 2-(2-amino-3-pyridinyl)-1-[4-(hydroxymethyl)phenyl]-5-isocyanoimidazo[4,5-b]pyrazine-6-carbonitrile.

Molecular Properties

Compound Name2-(2-amino-3-pyridinyl)-1-[4-(hydroxymethyl)phenyl]-5-isocyanoimidazo[4,5-b]pyrazine-6-carbonitrile
PubChem CID171599317
Molecular FormulaC19H12N8O
Molecular Weight368.36 g/mol
Exact Mass368.11
IUPAC Name2-(2-amino-3-pyridinyl)-1-[4-(hydroxymethyl)phenyl]-5-isocyanoimidazo[4,5-b]pyrazine-6-carbonitrile
SMILES[C-]#[N+]c1nc2nc(-c3cccnc3N)n(-c3ccc(CO)cc3)c2nc1C#N
InChIInChI=1S/C19H12N8O/c1-22-16-14(9-20)24-19-17(25-16)26-18(13-3-2-8-23-15(13)21)27(19)12-6-4-11(10-28)5-7-12/h2-8,28H,10H2,(H2,21,23)
InChIKeyGBUICSDSDFVCTR-UHFFFAOYSA-N
XLogP2.37
TPSA130.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-3-pyridinyl)-1-[4-(hydroxymethyl)phenyl]-5-isocyanoimidazo[4,5-b]pyrazine-6-carbonitrile?
The IUPAC name of 2-(2-amino-3-pyridinyl)-1-[4-(hydroxymethyl)phenyl]-5-isocyanoimidazo[4,5-b]pyrazine-6-carbonitrile (CID 171599317) is 2-(2-amino-3-pyridinyl)-1-[4-(hydroxymethyl)phenyl]-5-isocyanoimidazo[4,5-b]pyrazine-6-carbonitrile.
What is the SMILES notation for 2-(2-amino-3-pyridinyl)-1-[4-(hydroxymethyl)phenyl]-5-isocyanoimidazo[4,5-b]pyrazine-6-carbonitrile?
The canonical SMILES for 2-(2-amino-3-pyridinyl)-1-[4-(hydroxymethyl)phenyl]-5-isocyanoimidazo[4,5-b]pyrazine-6-carbonitrile is [C-]#[N+]c1nc2nc(-c3cccnc3N)n(-c3ccc(CO)cc3)c2nc1C#N.
What is the InChIKey of 2-(2-amino-3-pyridinyl)-1-[4-(hydroxymethyl)phenyl]-5-isocyanoimidazo[4,5-b]pyrazine-6-carbonitrile?
The InChIKey is GBUICSDSDFVCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N8O/c1-22-16-14(9-20)24-19-17(25-16)26-18(13-3-2-8-23-15(13)21)27(19)12-6-4-11(10-28)5-7-12/h2-8,28H,10H2,(H2,21,23).
What are the key properties of 2-(2-amino-3-pyridinyl)-1-[4-(hydroxymethyl)phenyl]-5-isocyanoimidazo[4,5-b]pyrazine-6-carbonitrile?
2-(2-amino-3-pyridinyl)-1-[4-(hydroxymethyl)phenyl]-5-isocyanoimidazo[4,5-b]pyrazine-6-carbonitrile has a molecular weight of 368.36 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-3-pyridinyl)-1-[4-(hydroxymethyl)phenyl]-5-isocyanoimidazo[4,5-b]pyrazine-6-carbonitrile is sourced from PubChem (CID 171599317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).