N-[6-[2-[4-[(3-methylphenyl)carbamoylamino]phenyl]ethynyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide

C26H22N6O2 — CID 118638412

IUPACN-[6-[2-[4-[(3-methylphenyl)carbamoylamino]phenyl]ethynyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide
SMILESCc1cccc(NC(=O)Nc2ccc(C#Cc3ccc4nc(NC(=O)C5CC5)cn4n3)cc2)c1
InChIInChI=1S/C26H22N6O2/c1-17-3-2-4-22(15-17)28-26(34)27-20-10-5-18(6-11-20)7-12-21-13-14-24-29-23(16-32(24)31-21)30-25(33)19-8-9-19/h2-6,10-11,13-16,19H,8-9H2,1H3,(H,30,33)(H2,27,28,34)
InChIKeyPOLGOZRSBQTGFR-UHFFFAOYSA-N
MW450.50 g/mol
LogP4.43
Rot. Bonds4

About N-[6-[2-[4-[(3-methylphenyl)carbamoylamino]phenyl]ethynyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide

N-[6-[2-[4-[(3-methylphenyl)carbamoylamino]phenyl]ethynyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide (PubChem CID 118638412) has the molecular formula C26H22N6O2 and a molecular weight of 450.50 g/mol. Its IUPAC name is N-[6-[2-[4-[(3-methylphenyl)carbamoylamino]phenyl]ethynyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[6-[2-[4-[(3-methylphenyl)carbamoylamino]phenyl]ethynyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide
PubChem CID118638412
Molecular FormulaC26H22N6O2
Molecular Weight450.50 g/mol
Exact Mass450.18
IUPAC NameN-[6-[2-[4-[(3-methylphenyl)carbamoylamino]phenyl]ethynyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide
SMILESCc1cccc(NC(=O)Nc2ccc(C#Cc3ccc4nc(NC(=O)C5CC5)cn4n3)cc2)c1
InChIInChI=1S/C26H22N6O2/c1-17-3-2-4-22(15-17)28-26(34)27-20-10-5-18(6-11-20)7-12-21-13-14-24-29-23(16-32(24)31-21)30-25(33)19-8-9-19/h2-6,10-11,13-16,19H,8-9H2,1H3,(H,30,33)(H2,27,28,34)
InChIKeyPOLGOZRSBQTGFR-UHFFFAOYSA-N
XLogP4.43
TPSA100.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-N-(4-cyanophenyl)-4-N-(3-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109150457
1-N-(4-methoxyphenyl)-4-N-(3-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109150432
N-[4-(3-methylanilino)phenyl]cyclopropanecarboxamide
CID 112985938
4-N-(3,5-dimethylphenyl)-1-N-(3-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109150418
ethane;1-(3-methylphenyl)-3-(4-methylphenyl)urea
CID 144571774
1-(3-methylphenyl)-3-(4-methylphenyl)urea
CID 12560219
4-N-(3-acetylphenyl)-1-N-(3-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109150441
5-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-1-methyl-N-[(1S)-1-(3-methylphenyl)ethyl]indole-3-carboxamide
CID 170408885
1-(3-methylphenyl)-3-[4-[4-[(3-methylphenyl)carbamoylamino]phenyl]phenyl]urea
CID 1239967
1-(5-cyano-2-pyridinyl)-N-(3-methylphenyl)piperidine-4-carboxamide
CID 16588037
N-(3-methylphenyl)-1-methylsulfonylpiperidine-4-carboxamide
CID 17453629
N-[6-[(7-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide
CID 59233225

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-[4-[(3-methylphenyl)carbamoylamino]phenyl]ethynyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[6-[2-[4-[(3-methylphenyl)carbamoylamino]phenyl]ethynyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide (CID 118638412) is N-[6-[2-[4-[(3-methylphenyl)carbamoylamino]phenyl]ethynyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[6-[2-[4-[(3-methylphenyl)carbamoylamino]phenyl]ethynyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[6-[2-[4-[(3-methylphenyl)carbamoylamino]phenyl]ethynyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide is Cc1cccc(NC(=O)Nc2ccc(C#Cc3ccc4nc(NC(=O)C5CC5)cn4n3)cc2)c1.
What is the InChIKey of N-[6-[2-[4-[(3-methylphenyl)carbamoylamino]phenyl]ethynyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide?
The InChIKey is POLGOZRSBQTGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O2/c1-17-3-2-4-22(15-17)28-26(34)27-20-10-5-18(6-11-20)7-12-21-13-14-24-29-23(16-32(24)31-21)30-25(33)19-8-9-19/h2-6,10-11,13-16,19H,8-9H2,1H3,(H,30,33)(H2,27,28,34).
What are the key properties of N-[6-[2-[4-[(3-methylphenyl)carbamoylamino]phenyl]ethynyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide?
N-[6-[2-[4-[(3-methylphenyl)carbamoylamino]phenyl]ethynyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide has a molecular weight of 450.50 g/mol, XLogP of 4.43, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-[4-[(3-methylphenyl)carbamoylamino]phenyl]ethynyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 118638412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).