3-[5-[[6-[4-(2-cyanoethyl)piperazin-1-yl]pyridazin-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylbenzamide

C25H28N8O2 — CID 68772032

IUPAC3-[5-[[6-[4-(2-cyanoethyl)piperazin-1-yl]pyridazin-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylbenzamide
SMILESCc1c(C(N)=O)cccc1-c1cc(Nc2ccc(N3CCN(CCC#N)CC3)nn2)c(=O)n(C)c1
InChIInChI=1S/C25H28N8O2/c1-17-19(5-3-6-20(17)24(27)34)18-15-21(25(35)31(2)16-18)28-22-7-8-23(30-29-22)33-13-11-32(12-14-33)10-4-9-26/h3,5-8,15-16H,4,10-14H2,1-2H3,(H2,27,34)(H,28,29)
InChIKeyNZPFYOYGNZMHSS-UHFFFAOYSA-N
MW472.55 g/mol
LogP2.03
Rot. Bonds7

About 3-[5-[[6-[4-(2-cyanoethyl)piperazin-1-yl]pyridazin-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylbenzamide

3-[5-[[6-[4-(2-cyanoethyl)piperazin-1-yl]pyridazin-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylbenzamide (PubChem CID 68772032) has the molecular formula C25H28N8O2 and a molecular weight of 472.55 g/mol. Its IUPAC name is 3-[5-[[6-[4-(2-cyanoethyl)piperazin-1-yl]pyridazin-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylbenzamide.

Molecular Properties

Compound Name3-[5-[[6-[4-(2-cyanoethyl)piperazin-1-yl]pyridazin-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylbenzamide
PubChem CID68772032
Molecular FormulaC25H28N8O2
Molecular Weight472.55 g/mol
Exact Mass472.23
IUPAC Name3-[5-[[6-[4-(2-cyanoethyl)piperazin-1-yl]pyridazin-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylbenzamide
SMILESCc1c(C(N)=O)cccc1-c1cc(Nc2ccc(N3CCN(CCC#N)CC3)nn2)c(=O)n(C)c1
InChIInChI=1S/C25H28N8O2/c1-17-19(5-3-6-20(17)24(27)34)18-15-21(25(35)31(2)16-18)28-22-7-8-23(30-29-22)33-13-11-32(12-14-33)10-4-9-26/h3,5-8,15-16H,4,10-14H2,1-2H3,(H2,27,34)(H,28,29)
InChIKeyNZPFYOYGNZMHSS-UHFFFAOYSA-N
XLogP2.03
TPSA133.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[5-[[6-[4-(2-cyanoethyl)piperazin-1-yl]pyridazin-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylbenzamide with MolForge

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Related Compounds

N-tert-butyl-N-[3-[5-[[6-[4-(2-cyanoethyl)piperazin-1-yl]pyridazin-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]benzamide
CID 90837463
N-[3-[5-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-2-[(Z)-4-oxopent-2-en-2-yl]-2H-thiete-4-carboxamide
CID 143646186
N-[3-[5-[[5-[4-(2-fluoroethyl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]formamide
CID 143646175
4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[[6-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide
CID 59557867
5-(3-amino-2-fluorophenyl)-3-[[5-[4-(2-methoxyethyl)piperazin-1-yl]-2-pyridinyl]amino]-1-methylpyridin-2-one
CID 68859040
4-tert-butyl-N-[2-methyl-3-[5-[(6-morpholin-4-ylpyridazin-3-yl)amino]-6-oxo-1H-pyridin-3-yl]phenyl]benzamide;N-[2-methyl-3-[1-methyl-6-oxo-5-(pyridin-2-ylamino)-3-pyridinyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 90696308
3-[6-(3-amino-4-morpholin-4-ylanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylbenzamide
CID 68605505
6-acetamido-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 46327001
N-[2-methyl-3-[1-methyl-6-oxo-5-[4-(4-propylpiperazin-1-yl)anilino]-3-pyridinyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 71122000
N-[2-methyl-3-[1-methyl-6-oxo-5-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]-3-pyridinyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 24900437
5-(3-amino-2,5-difluorophenyl)-1-methyl-3-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyridin-2-one
CID 68900378
N-(2,3-dimethylphenyl)-4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carboxamide
CID 122336609

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[6-[4-(2-cyanoethyl)piperazin-1-yl]pyridazin-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylbenzamide?
The IUPAC name of 3-[5-[[6-[4-(2-cyanoethyl)piperazin-1-yl]pyridazin-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylbenzamide (CID 68772032) is 3-[5-[[6-[4-(2-cyanoethyl)piperazin-1-yl]pyridazin-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylbenzamide.
What is the SMILES notation for 3-[5-[[6-[4-(2-cyanoethyl)piperazin-1-yl]pyridazin-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylbenzamide?
The canonical SMILES for 3-[5-[[6-[4-(2-cyanoethyl)piperazin-1-yl]pyridazin-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylbenzamide is Cc1c(C(N)=O)cccc1-c1cc(Nc2ccc(N3CCN(CCC#N)CC3)nn2)c(=O)n(C)c1.
What is the InChIKey of 3-[5-[[6-[4-(2-cyanoethyl)piperazin-1-yl]pyridazin-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylbenzamide?
The InChIKey is NZPFYOYGNZMHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O2/c1-17-19(5-3-6-20(17)24(27)34)18-15-21(25(35)31(2)16-18)28-22-7-8-23(30-29-22)33-13-11-32(12-14-33)10-4-9-26/h3,5-8,15-16H,4,10-14H2,1-2H3,(H2,27,34)(H,28,29).
What are the key properties of 3-[5-[[6-[4-(2-cyanoethyl)piperazin-1-yl]pyridazin-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylbenzamide?
3-[5-[[6-[4-(2-cyanoethyl)piperazin-1-yl]pyridazin-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylbenzamide has a molecular weight of 472.55 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[6-[4-(2-cyanoethyl)piperazin-1-yl]pyridazin-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylbenzamide is sourced from PubChem (CID 68772032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).