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

C32H31N7O3 — CID 159101021

IUPAC2-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
SMILESC.C=CC(=O)NCCC#Cc1cccc2cc([C@H](C)NC(=O)c3c(N)nc4cccnn34)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C31H27N7O3.CH4/c1-3-26(39)33-17-8-7-11-21-12-9-13-22-19-24(37(31(41)27(21)22)23-14-5-4-6-15-23)20(2)35-30(40)28-29(32)36-25-16-10-18-34-38(25)28;/h3-6,9-10,12-16,18-20H,1,8,17,32H2,2H3,(H,33,39)(H,35,40);1H4/t20-;/m0./s1
InChIKeyKDGZTLNXGJPZSL-BDQAORGHSA-N
MW561.65 g/mol
LogP3.79
Rot. Bonds7

About 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

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 (PubChem CID 159101021) has the molecular formula C32H31N7O3 and a molecular weight of 561.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID159101021
Molecular FormulaC32H31N7O3
Molecular Weight561.65 g/mol
Exact Mass561.25
IUPAC Name2-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
SMILESC.C=CC(=O)NCCC#Cc1cccc2cc([C@H](C)NC(=O)c3c(N)nc4cccnn34)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C31H27N7O3.CH4/c1-3-26(39)33-17-8-7-11-21-12-9-13-22-19-24(37(31(41)27(21)22)23-14-5-4-6-15-23)20(2)35-30(40)28-29(32)36-25-16-10-18-34-38(25)28;/h3-6,9-10,12-16,18-20H,1,8,17,32H2,2H3,(H,33,39)(H,35,40);1H4/t20-;/m0./s1
InChIKeyKDGZTLNXGJPZSL-BDQAORGHSA-N
XLogP3.79
TPSA136.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.65
LogP ≤ 53.79
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

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
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
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
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
2-amino-N-[1-(5-ethynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 149062020
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-amino-N-[1-(1-oxo-8-pent-1-ynyl-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 171358541
3-amino-N-[1-(8-but-1-ynyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazine-2-carboxamide
CID 123738786
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
N-[(1S)-1-[8-(3-acetamidoprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-3-aminopyrazine-2-carboxamide
CID 118004081
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C=CC(=O)NCCC#Cc1cccc2cc([C@H](C)NC(=O)c3c(N)nc4cccnn34)n(-c3ccccc3)c(=O)c12.
What is the InChIKey of 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?
The InChIKey is KDGZTLNXGJPZSL-BDQAORGHSA-N. The full InChI is InChI=1S/C31H27N7O3.CH4/c1-3-26(39)33-17-8-7-11-21-12-9-13-22-19-24(37(31(41)27(21)22)23-14-5-4-6-15-23)20(2)35-30(40)28-29(32)36-25-16-10-18-34-38(25)28;/h3-6,9-10,12-16,18-20H,1,8,17,32H2,2H3,(H,33,39)(H,35,40);1H4/t20-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 561.65 g/mol, XLogP of 3.79, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159101021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).