6-amino-5-(oxolan-2-ylmethyl)-7-(4-oxo-3H-quinazolin-2-yl)pyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile

C21H16N8O2 — CID 135458545

IUPAC6-amino-5-(oxolan-2-ylmethyl)-7-(4-oxo-3H-quinazolin-2-yl)pyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile
SMILESN#Cc1nc2c(-c3nc4ccccc4c(=O)[nH]3)c(N)n(CC3CCCO3)c2nc1C#N
InChIInChI=1S/C21H16N8O2/c22-8-14-15(9-23)27-20-17(25-14)16(18(24)29(20)10-11-4-3-7-31-11)19-26-13-6-2-1-5-12(13)21(30)28-19/h1-2,5-6,11H,3-4,7,10,24H2,(H,26,28,30)
InChIKeyWVJDQFDHKCWSGB-UHFFFAOYSA-N
MW412.41 g/mol
LogP1.84
Rot. Bonds3

About 6-amino-5-(oxolan-2-ylmethyl)-7-(4-oxo-3H-quinazolin-2-yl)pyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile

6-amino-5-(oxolan-2-ylmethyl)-7-(4-oxo-3H-quinazolin-2-yl)pyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile (PubChem CID 135458545) has the molecular formula C21H16N8O2 and a molecular weight of 412.41 g/mol. Its IUPAC name is 6-amino-5-(oxolan-2-ylmethyl)-7-(4-oxo-3H-quinazolin-2-yl)pyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile.

Molecular Properties

Compound Name6-amino-5-(oxolan-2-ylmethyl)-7-(4-oxo-3H-quinazolin-2-yl)pyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile
PubChem CID135458545
Molecular FormulaC21H16N8O2
Molecular Weight412.41 g/mol
Exact Mass412.14
IUPAC Name6-amino-5-(oxolan-2-ylmethyl)-7-(4-oxo-3H-quinazolin-2-yl)pyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile
SMILESN#Cc1nc2c(-c3nc4ccccc4c(=O)[nH]3)c(N)n(CC3CCCO3)c2nc1C#N
InChIInChI=1S/C21H16N8O2/c22-8-14-15(9-23)27-20-17(25-14)16(18(24)29(20)10-11-4-3-7-31-11)19-26-13-6-2-1-5-12(13)21(30)28-19/h1-2,5-6,11H,3-4,7,10,24H2,(H,26,28,30)
InChIKeyWVJDQFDHKCWSGB-UHFFFAOYSA-N
XLogP1.84
TPSA159.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-amino-5-(oxolan-2-ylmethyl)-7-(4-oxo-3H-quinazolin-2-yl)pyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile with MolForge

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Related Compounds

6-amino-7-(1-benzylbenzimidazol-2-yl)-5-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile
CID 2790133
6-amino-7-(1H-benzimidazol-2-yl)-5-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile
CID 127028986
2-[5-amino-1-(2-hydroxyethyl)-3-(oxolan-2-yl)pyrazol-4-yl]-3H-quinazolin-4-one
CID 136925384
(2R)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-2-phenylacetamide
CID 51491195
2-[[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135459349
6-[[(2S)-oxolan-2-yl]methyl]benzo[d][2]benzazepine-5,7-dione
CID 714785
N-(oxolan-2-ylmethyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135547329
N-(2-cyanophenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 4588733
3-methylbutyl 2-amino-1-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 662022
4-oxo-N-(oxolan-2-ylmethyl)-3H-quinazoline-2-carboxamide
CID 135629187
oxolan-2-ylmethyl 4-(4-oxo-3H-quinazolin-2-yl)butanoate
CID 137300052
2-amino-N-(3-methylbutyl)-1-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 662361

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-(oxolan-2-ylmethyl)-7-(4-oxo-3H-quinazolin-2-yl)pyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile?
The IUPAC name of 6-amino-5-(oxolan-2-ylmethyl)-7-(4-oxo-3H-quinazolin-2-yl)pyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile (CID 135458545) is 6-amino-5-(oxolan-2-ylmethyl)-7-(4-oxo-3H-quinazolin-2-yl)pyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile.
What is the SMILES notation for 6-amino-5-(oxolan-2-ylmethyl)-7-(4-oxo-3H-quinazolin-2-yl)pyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile?
The canonical SMILES for 6-amino-5-(oxolan-2-ylmethyl)-7-(4-oxo-3H-quinazolin-2-yl)pyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile is N#Cc1nc2c(-c3nc4ccccc4c(=O)[nH]3)c(N)n(CC3CCCO3)c2nc1C#N.
What is the InChIKey of 6-amino-5-(oxolan-2-ylmethyl)-7-(4-oxo-3H-quinazolin-2-yl)pyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile?
The InChIKey is WVJDQFDHKCWSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N8O2/c22-8-14-15(9-23)27-20-17(25-14)16(18(24)29(20)10-11-4-3-7-31-11)19-26-13-6-2-1-5-12(13)21(30)28-19/h1-2,5-6,11H,3-4,7,10,24H2,(H,26,28,30).
What are the key properties of 6-amino-5-(oxolan-2-ylmethyl)-7-(4-oxo-3H-quinazolin-2-yl)pyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile?
6-amino-5-(oxolan-2-ylmethyl)-7-(4-oxo-3H-quinazolin-2-yl)pyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile has a molecular weight of 412.41 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-(oxolan-2-ylmethyl)-7-(4-oxo-3H-quinazolin-2-yl)pyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile is sourced from PubChem (CID 135458545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).