4-(2-cyanopropan-2-yl)-N-[3-[8-(ethylcarbamoylamino)imidazo[1,2-b]pyridazin-6-yl]-2-methylphenyl]benzamide

C27H27N7O2 — CID 42644147

IUPAC4-(2-cyanopropan-2-yl)-N-[3-[8-(ethylcarbamoylamino)imidazo[1,2-b]pyridazin-6-yl]-2-methylphenyl]benzamide
SMILESCCNC(=O)Nc1cc(-c2cccc(NC(=O)c3ccc(C(C)(C)C#N)cc3)c2C)nn2ccnc12
InChIInChI=1S/C27H27N7O2/c1-5-29-26(36)32-23-15-22(33-34-14-13-30-24(23)34)20-7-6-8-21(17(20)2)31-25(35)18-9-11-19(12-10-18)27(3,4)16-28/h6-15H,5H2,1-4H3,(H,31,35)(H2,29,32,36)
InChIKeyGLLJTQRQHGUXSB-UHFFFAOYSA-N
MW481.56 g/mol
LogP4.90
Rot. Bonds6

About 4-(2-cyanopropan-2-yl)-N-[3-[8-(ethylcarbamoylamino)imidazo[1,2-b]pyridazin-6-yl]-2-methylphenyl]benzamide

4-(2-cyanopropan-2-yl)-N-[3-[8-(ethylcarbamoylamino)imidazo[1,2-b]pyridazin-6-yl]-2-methylphenyl]benzamide (PubChem CID 42644147) has the molecular formula C27H27N7O2 and a molecular weight of 481.56 g/mol. Its IUPAC name is 4-(2-cyanopropan-2-yl)-N-[3-[8-(ethylcarbamoylamino)imidazo[1,2-b]pyridazin-6-yl]-2-methylphenyl]benzamide.

Molecular Properties

Compound Name4-(2-cyanopropan-2-yl)-N-[3-[8-(ethylcarbamoylamino)imidazo[1,2-b]pyridazin-6-yl]-2-methylphenyl]benzamide
PubChem CID42644147
Molecular FormulaC27H27N7O2
Molecular Weight481.56 g/mol
Exact Mass481.22
IUPAC Name4-(2-cyanopropan-2-yl)-N-[3-[8-(ethylcarbamoylamino)imidazo[1,2-b]pyridazin-6-yl]-2-methylphenyl]benzamide
SMILESCCNC(=O)Nc1cc(-c2cccc(NC(=O)c3ccc(C(C)(C)C#N)cc3)c2C)nn2ccnc12
InChIInChI=1S/C27H27N7O2/c1-5-29-26(36)32-23-15-22(33-34-14-13-30-24(23)34)20-7-6-8-21(17(20)2)31-25(35)18-9-11-19(12-10-18)27(3,4)16-28/h6-15H,5H2,1-4H3,(H,31,35)(H2,29,32,36)
InChIKeyGLLJTQRQHGUXSB-UHFFFAOYSA-N
XLogP4.90
TPSA124.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-[2-methyl-3-[8-[3-(methylamino)propylcarbamoylamino]imidazo[1,2-a]pyridin-6-yl]phenyl]benzamide
CID 143819875
N-(2-methyl-3-phenylphenyl)benzamide
CID 70826263
1-(2-cyano-3-methylphenyl)-3-ethylurea
CID 103710079
4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[(2-morpholin-4-ylpyrimidin-4-yl)amino]-6-oxopyridazin-3-yl]phenyl]benzamide
CID 25265731
4-tert-butyl-N-[3-[4-ethyl-5-oxo-6-[4-(phenylcarbamoyl)anilino]pyrazin-2-yl]-2-methylphenyl]benzamide
CID 66895537
4-[ethyl(methyl)amino]-N-[3-[4-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]-2-methylphenyl]benzamide
CID 44624508
N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-ethoxybenzamide
CID 1496962
1-(3-amino-2-methylphenyl)-3-ethylurea
CID 43164799
4-tert-butyl-N-[2-methyl-3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide
CID 11714059
4-tert-butyl-N-[2-methyl-3-[2-[4-[methyl(propan-2-yl)carbamoyl]anilino]pyrimidin-4-yl]phenyl]benzamide
CID 24859531
N-(1-tert-butylpyrazol-3-yl)-6-phenylimidazo[1,2-b]pyridazin-8-amine
CID 71525436
N-[3-[6-[3-(benzylamino)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide
CID 66895931

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyanopropan-2-yl)-N-[3-[8-(ethylcarbamoylamino)imidazo[1,2-b]pyridazin-6-yl]-2-methylphenyl]benzamide?
The IUPAC name of 4-(2-cyanopropan-2-yl)-N-[3-[8-(ethylcarbamoylamino)imidazo[1,2-b]pyridazin-6-yl]-2-methylphenyl]benzamide (CID 42644147) is 4-(2-cyanopropan-2-yl)-N-[3-[8-(ethylcarbamoylamino)imidazo[1,2-b]pyridazin-6-yl]-2-methylphenyl]benzamide.
What is the SMILES notation for 4-(2-cyanopropan-2-yl)-N-[3-[8-(ethylcarbamoylamino)imidazo[1,2-b]pyridazin-6-yl]-2-methylphenyl]benzamide?
The canonical SMILES for 4-(2-cyanopropan-2-yl)-N-[3-[8-(ethylcarbamoylamino)imidazo[1,2-b]pyridazin-6-yl]-2-methylphenyl]benzamide is CCNC(=O)Nc1cc(-c2cccc(NC(=O)c3ccc(C(C)(C)C#N)cc3)c2C)nn2ccnc12.
What is the InChIKey of 4-(2-cyanopropan-2-yl)-N-[3-[8-(ethylcarbamoylamino)imidazo[1,2-b]pyridazin-6-yl]-2-methylphenyl]benzamide?
The InChIKey is GLLJTQRQHGUXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O2/c1-5-29-26(36)32-23-15-22(33-34-14-13-30-24(23)34)20-7-6-8-21(17(20)2)31-25(35)18-9-11-19(12-10-18)27(3,4)16-28/h6-15H,5H2,1-4H3,(H,31,35)(H2,29,32,36).
What are the key properties of 4-(2-cyanopropan-2-yl)-N-[3-[8-(ethylcarbamoylamino)imidazo[1,2-b]pyridazin-6-yl]-2-methylphenyl]benzamide?
4-(2-cyanopropan-2-yl)-N-[3-[8-(ethylcarbamoylamino)imidazo[1,2-b]pyridazin-6-yl]-2-methylphenyl]benzamide has a molecular weight of 481.56 g/mol, XLogP of 4.90, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyanopropan-2-yl)-N-[3-[8-(ethylcarbamoylamino)imidazo[1,2-b]pyridazin-6-yl]-2-methylphenyl]benzamide is sourced from PubChem (CID 42644147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).