2-amino-N-[1-(5-ethynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]imidazo[1,2-b]pyridazine-3-carboxamide

C25H19N7O2 — CID 149062020

IUPAC2-amino-N-[1-(5-ethynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESC#Cc1cccc2nc(C(C)NC(=O)c3c(N)nc4cccnn34)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C25H19N7O2/c1-3-16-9-7-12-18-20(16)25(34)31(17-10-5-4-6-11-17)23(29-18)15(2)28-24(33)21-22(26)30-19-13-8-14-27-32(19)21/h1,4-15H,26H2,2H3,(H,28,33)
InChIKeyQMAUCXMPVLTLSV-UHFFFAOYSA-N
MW449.47 g/mol
LogP2.48
Rot. Bonds4

About 2-amino-N-[1-(5-ethynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]imidazo[1,2-b]pyridazine-3-carboxamide

2-amino-N-[1-(5-ethynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 149062020) has the molecular formula C25H19N7O2 and a molecular weight of 449.47 g/mol. Its IUPAC name is 2-amino-N-[1-(5-ethynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[1-(5-ethynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]imidazo[1,2-b]pyridazine-3-carboxamide
PubChem CID149062020
Molecular FormulaC25H19N7O2
Molecular Weight449.47 g/mol
Exact Mass449.16
IUPAC Name2-amino-N-[1-(5-ethynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESC#Cc1cccc2nc(C(C)NC(=O)c3c(N)nc4cccnn34)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C25H19N7O2/c1-3-16-9-7-12-18-20(16)25(34)31(17-10-5-4-6-11-17)23(29-18)15(2)28-24(33)21-22(26)30-19-13-8-14-27-32(19)21/h1,4-15H,26H2,2H3,(H,28,33)
InChIKeyQMAUCXMPVLTLSV-UHFFFAOYSA-N
XLogP2.48
TPSA120.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 118003671
2-amino-N-[(1S)-1-[4-oxo-5-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 118003526
2-amino-N-[(1S)-1-[4-oxo-5-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide;methane
CID 159495085
2-amino-6-methyl-N-[1-[4-oxo-3-phenyl-5-(2-pyridin-4-ylethynyl)quinazolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 134299514
N-[1-(5-ethynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118032021
N-[(1R)-1-[8-(3-acetamidoprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-aminoimidazo[1,2-b]pyridazine-3-carboxamide
CID 118004264
tert-butyl N-[(1S)-1-(5-ethynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate
CID 152666916
2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-[2-(1,3-thiazol-5-yl)ethynyl]isoquinolin-3-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 118003775
2-amino-N-[(1R)-1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-5-phenyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 121259587
2-amino-N-[(1S)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 121260025
2-amino-N-[(1S)-1-[5-(3-hydroxyprop-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118004351
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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-(5-ethynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]imidazo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 2-amino-N-[1-(5-ethynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]imidazo[1,2-b]pyridazine-3-carboxamide (CID 149062020) is 2-amino-N-[1-(5-ethynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]imidazo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[1-(5-ethynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]imidazo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 2-amino-N-[1-(5-ethynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]imidazo[1,2-b]pyridazine-3-carboxamide is C#Cc1cccc2nc(C(C)NC(=O)c3c(N)nc4cccnn34)n(-c3ccccc3)c(=O)c12.
What is the InChIKey of 2-amino-N-[1-(5-ethynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]imidazo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is QMAUCXMPVLTLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N7O2/c1-3-16-9-7-12-18-20(16)25(34)31(17-10-5-4-6-11-17)23(29-18)15(2)28-24(33)21-22(26)30-19-13-8-14-27-32(19)21/h1,4-15H,26H2,2H3,(H,28,33).
What are the key properties of 2-amino-N-[1-(5-ethynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]imidazo[1,2-b]pyridazine-3-carboxamide?
2-amino-N-[1-(5-ethynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 449.47 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-(5-ethynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 149062020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).