N-[4-(isoquinolin-1-ylamino)quinazolin-2-yl]-4-oxobut-2-enamide

C21H15N5O2 — CID 90999149

IUPACN-[4-(isoquinolin-1-ylamino)quinazolin-2-yl]-4-oxobut-2-enamide
SMILESO=CC=CC(=O)Nc1nc(Nc2nccc3ccccc23)c2ccccc2n1
InChIInChI=1S/C21H15N5O2/c27-13-5-10-18(28)24-21-23-17-9-4-3-8-16(17)20(26-21)25-19-15-7-2-1-6-14(15)11-12-22-19/h1-13H,(H2,22,23,24,25,26,28)
InChIKeyPULMLSUSRJPWNE-UHFFFAOYSA-N
MW369.38 g/mol
LogP3.62
Rot. Bonds5

About N-[4-(isoquinolin-1-ylamino)quinazolin-2-yl]-4-oxobut-2-enamide

N-[4-(isoquinolin-1-ylamino)quinazolin-2-yl]-4-oxobut-2-enamide (PubChem CID 90999149) has the molecular formula C21H15N5O2 and a molecular weight of 369.38 g/mol. Its IUPAC name is N-[4-(isoquinolin-1-ylamino)quinazolin-2-yl]-4-oxobut-2-enamide.

Molecular Properties

Compound NameN-[4-(isoquinolin-1-ylamino)quinazolin-2-yl]-4-oxobut-2-enamide
PubChem CID90999149
Molecular FormulaC21H15N5O2
Molecular Weight369.38 g/mol
Exact Mass369.12
IUPAC NameN-[4-(isoquinolin-1-ylamino)quinazolin-2-yl]-4-oxobut-2-enamide
SMILESO=CC=CC(=O)Nc1nc(Nc2nccc3ccccc23)c2ccccc2n1
InChIInChI=1S/C21H15N5O2/c27-13-5-10-18(28)24-21-23-17-9-4-3-8-16(17)20(26-21)25-19-15-7-2-1-6-14(15)11-12-22-19/h1-13H,(H2,22,23,24,25,26,28)
InChIKeyPULMLSUSRJPWNE-UHFFFAOYSA-N
XLogP3.62
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-anilinoquinazolin-2-yl)acetamide
CID 69107194
N-phenylisoquinolin-1-amine
CID 613037
N-isoquinolin-1-yl-2,2-dimethylpropanamide
CID 598735
N-phenylisoquinolin-1-amine;dihydrate
CID 51057780
prop-2-enyl N-isoquinolin-1-ylcarbamate
CID 141028209
N-naphthalen-1-ylisoquinolin-1-amine
CID 3677376
N-[4-[[2-(isoquinolin-1-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 117086853
N-[3-[(4-anilinoquinazolin-2-yl)amino]phenyl]acetamide
CID 71690531
N-(1H-benzimidazol-2-ylmethyl)-2-(isoquinolin-1-ylamino)pyridine-4-carboxamide
CID 117089781
4-chloro-N-isoquinolin-1-ylquinolin-3-amine
CID 42598990
4-N-(1H-benzimidazol-2-ylmethyl)-2-N-isoquinolin-1-yl-5-methylpyrimidine-2,4-diamine
CID 117090195
formic acid;1-methylisoquinoline
CID 175196109

Frequently Asked Questions

What is the IUPAC name of N-[4-(isoquinolin-1-ylamino)quinazolin-2-yl]-4-oxobut-2-enamide?
The IUPAC name of N-[4-(isoquinolin-1-ylamino)quinazolin-2-yl]-4-oxobut-2-enamide (CID 90999149) is N-[4-(isoquinolin-1-ylamino)quinazolin-2-yl]-4-oxobut-2-enamide.
What is the SMILES notation for N-[4-(isoquinolin-1-ylamino)quinazolin-2-yl]-4-oxobut-2-enamide?
The canonical SMILES for N-[4-(isoquinolin-1-ylamino)quinazolin-2-yl]-4-oxobut-2-enamide is O=CC=CC(=O)Nc1nc(Nc2nccc3ccccc23)c2ccccc2n1.
What is the InChIKey of N-[4-(isoquinolin-1-ylamino)quinazolin-2-yl]-4-oxobut-2-enamide?
The InChIKey is PULMLSUSRJPWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O2/c27-13-5-10-18(28)24-21-23-17-9-4-3-8-16(17)20(26-21)25-19-15-7-2-1-6-14(15)11-12-22-19/h1-13H,(H2,22,23,24,25,26,28).
What are the key properties of N-[4-(isoquinolin-1-ylamino)quinazolin-2-yl]-4-oxobut-2-enamide?
N-[4-(isoquinolin-1-ylamino)quinazolin-2-yl]-4-oxobut-2-enamide has a molecular weight of 369.38 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(isoquinolin-1-ylamino)quinazolin-2-yl]-4-oxobut-2-enamide is sourced from PubChem (CID 90999149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).