3-aminopyrazine-2-carboxamide;N-[4-(2-ethyl-4-oxo-3-phenylquinazolin-5-yl)but-3-ynyl]prop-2-enamide

C28H27N7O3 — CID 144926830

IUPAC3-aminopyrazine-2-carboxamide;N-[4-(2-ethyl-4-oxo-3-phenylquinazolin-5-yl)but-3-ynyl]prop-2-enamide
SMILESC=CC(=O)NCCC#Cc1cccc2nc(CC)n(-c3ccccc3)c(=O)c12.NC(=O)c1nccnc1N
InChIInChI=1S/C23H21N3O2.C5H6N4O/c1-3-20-25-19-15-10-12-17(11-8-9-16-24-21(27)4-2)22(19)23(28)26(20)18-13-6-5-7-14-18;6-4-3(5(7)10)8-1-2-9-4/h4-7,10,12-15H,2-3,9,16H2,1H3,(H,24,27);1-2H,(H2,6,9)(H2,7,10)
InChIKeyZRDWCTYOORGROM-UHFFFAOYSA-N
MW509.57 g/mol
LogP2.15
Rot. Bonds6

About 3-aminopyrazine-2-carboxamide;N-[4-(2-ethyl-4-oxo-3-phenylquinazolin-5-yl)but-3-ynyl]prop-2-enamide

3-aminopyrazine-2-carboxamide;N-[4-(2-ethyl-4-oxo-3-phenylquinazolin-5-yl)but-3-ynyl]prop-2-enamide (PubChem CID 144926830) has the molecular formula C28H27N7O3 and a molecular weight of 509.57 g/mol. Its IUPAC name is 3-aminopyrazine-2-carboxamide;N-[4-(2-ethyl-4-oxo-3-phenylquinazolin-5-yl)but-3-ynyl]prop-2-enamide.

Molecular Properties

Compound Name3-aminopyrazine-2-carboxamide;N-[4-(2-ethyl-4-oxo-3-phenylquinazolin-5-yl)but-3-ynyl]prop-2-enamide
PubChem CID144926830
Molecular FormulaC28H27N7O3
Molecular Weight509.57 g/mol
Exact Mass509.22
IUPAC Name3-aminopyrazine-2-carboxamide;N-[4-(2-ethyl-4-oxo-3-phenylquinazolin-5-yl)but-3-ynyl]prop-2-enamide
SMILESC=CC(=O)NCCC#Cc1cccc2nc(CC)n(-c3ccccc3)c(=O)c12.NC(=O)c1nccnc1N
InChIInChI=1S/C23H21N3O2.C5H6N4O/c1-3-20-25-19-15-10-12-17(11-8-9-16-24-21(27)4-2)22(19)23(28)26(20)18-13-6-5-7-14-18;6-4-3(5(7)10)8-1-2-9-4/h4-7,10,12-15H,2-3,9,16H2,1H3,(H,24,27);1-2H,(H2,6,9)(H2,7,10)
InChIKeyZRDWCTYOORGROM-UHFFFAOYSA-N
XLogP2.15
TPSA158.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.57
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-aminopyrazine-2-carboxamide;5-chloro-2-ethyl-3-phenylquinazolin-4-one
CID 144824068
3-aminopyrazine-2-carboxamide;2-ethyl-5-ethynyl-3-(4-fluorophenyl)quinazolin-4-one
CID 144824495
7-amino-N-[(1S)-1-[4-oxo-3-phenyl-5-[4-(prop-2-enoylamino)but-1-ynyl]quinazolin-2-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide
CID 118003537
2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[4-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)but-3-ynyl]prop-2-enamide
CID 144824934
5-but-1-ynyl-2-ethyl-3-phenylquinazolin-4-one
CID 144824418
6-amino-N-[(1S)-1-[4-oxo-3-phenyl-5-[4-(prop-2-enoylamino)but-1-ynyl]quinazolin-2-yl]ethyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 118031977
3-aminopyrazine-2-carboxamide;N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]methanesulfonamide
CID 144926665
2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-[4-(prop-2-enoylamino)but-1-ynyl]isoquinolin-3-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide;methane
CID 159101021
2-aminoimidazo[1,2-b]pyridazine-3-carboxamide;2-ethyl-3-phenyl-5-(2-pyridin-4-ylethynyl)quinazolin-4-one
CID 144926817
3-amino-1-methyl-5-(prop-2-enylamino)pyrazole-4-carboxamide;2-ethyl-5-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-3-phenylquinazolin-4-one
CID 144926706
2-ethyl-4-oxo-3-phenylquinazoline-5-carbonitrile
CID 123768528
3-amino-N-[1-(8-but-1-ynyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazine-2-carboxamide
CID 123738786

Frequently Asked Questions

What is the IUPAC name of 3-aminopyrazine-2-carboxamide;N-[4-(2-ethyl-4-oxo-3-phenylquinazolin-5-yl)but-3-ynyl]prop-2-enamide?
The IUPAC name of 3-aminopyrazine-2-carboxamide;N-[4-(2-ethyl-4-oxo-3-phenylquinazolin-5-yl)but-3-ynyl]prop-2-enamide (CID 144926830) is 3-aminopyrazine-2-carboxamide;N-[4-(2-ethyl-4-oxo-3-phenylquinazolin-5-yl)but-3-ynyl]prop-2-enamide.
What is the SMILES notation for 3-aminopyrazine-2-carboxamide;N-[4-(2-ethyl-4-oxo-3-phenylquinazolin-5-yl)but-3-ynyl]prop-2-enamide?
The canonical SMILES for 3-aminopyrazine-2-carboxamide;N-[4-(2-ethyl-4-oxo-3-phenylquinazolin-5-yl)but-3-ynyl]prop-2-enamide is C=CC(=O)NCCC#Cc1cccc2nc(CC)n(-c3ccccc3)c(=O)c12.NC(=O)c1nccnc1N.
What is the InChIKey of 3-aminopyrazine-2-carboxamide;N-[4-(2-ethyl-4-oxo-3-phenylquinazolin-5-yl)but-3-ynyl]prop-2-enamide?
The InChIKey is ZRDWCTYOORGROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2.C5H6N4O/c1-3-20-25-19-15-10-12-17(11-8-9-16-24-21(27)4-2)22(19)23(28)26(20)18-13-6-5-7-14-18;6-4-3(5(7)10)8-1-2-9-4/h4-7,10,12-15H,2-3,9,16H2,1H3,(H,24,27);1-2H,(H2,6,9)(H2,7,10).
What are the key properties of 3-aminopyrazine-2-carboxamide;N-[4-(2-ethyl-4-oxo-3-phenylquinazolin-5-yl)but-3-ynyl]prop-2-enamide?
3-aminopyrazine-2-carboxamide;N-[4-(2-ethyl-4-oxo-3-phenylquinazolin-5-yl)but-3-ynyl]prop-2-enamide has a molecular weight of 509.57 g/mol, XLogP of 2.15, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopyrazine-2-carboxamide;N-[4-(2-ethyl-4-oxo-3-phenylquinazolin-5-yl)but-3-ynyl]prop-2-enamide is sourced from PubChem (CID 144926830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).