4-methyl-N-[2-methyl-3-[5-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide

C30H31N7O3 — CID 71022310

IUPAC4-methyl-N-[2-methyl-3-[5-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(-c3cc(Nc4ccc(C(=O)N5CCN(C)CC5)cn4)c(=O)[nH]n3)c2C)cc1
InChIInChI=1S/C30H31N7O3/c1-19-7-9-21(10-8-19)28(38)33-24-6-4-5-23(20(24)2)25-17-26(29(39)35-34-25)32-27-12-11-22(18-31-27)30(40)37-15-13-36(3)14-16-37/h4-12,17-18H,13-16H2,1-3H3,(H,33,38)(H,35,39)(H,31,32,34)
InChIKeyFNUKOTBAYKJYGJ-UHFFFAOYSA-N
MW537.62 g/mol
LogP3.83
Rot. Bonds6

About 4-methyl-N-[2-methyl-3-[5-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide

4-methyl-N-[2-methyl-3-[5-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide (PubChem CID 71022310) has the molecular formula C30H31N7O3 and a molecular weight of 537.62 g/mol. Its IUPAC name is 4-methyl-N-[2-methyl-3-[5-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[2-methyl-3-[5-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide
PubChem CID71022310
Molecular FormulaC30H31N7O3
Molecular Weight537.62 g/mol
Exact Mass537.25
IUPAC Name4-methyl-N-[2-methyl-3-[5-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(-c3cc(Nc4ccc(C(=O)N5CCN(C)CC5)cn4)c(=O)[nH]n3)c2C)cc1
InChIInChI=1S/C30H31N7O3/c1-19-7-9-21(10-8-19)28(38)33-24-6-4-5-23(20(24)2)25-17-26(29(39)35-34-25)32-27-12-11-22(18-31-27)30(40)37-15-13-36(3)14-16-37/h4-12,17-18H,13-16H2,1-3H3,(H,33,38)(H,35,39)(H,31,32,34)
InChIKeyFNUKOTBAYKJYGJ-UHFFFAOYSA-N
XLogP3.83
TPSA123.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.62
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-methyl-N-[3-[5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide
CID 71022334
N-(2-hydroxyethyl)-6-[[3-[3-[(2-hydroxy-4-methylbenzoyl)amino]-2-methylphenyl]-6-oxo-1H-pyridazin-5-yl]amino]pyridine-3-carboxamide
CID 71022361
N-[2-methyl-3-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide
CID 58540391
4-tert-butyl-N-[2-methyl-3-[1-methyl-6-oxo-5-[[5-(3-oxopiperazine-1-carbonyl)-2-pyridinyl]amino]-3-pyridinyl]phenyl]benzamide
CID 24900826
ethyl 4-[6-(2,3-dimethylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate
CID 109160323
N-(3-chloro-2-methylphenyl)-5-(4-methylpiperazine-1-carbonyl)pyridine-3-carboxamide
CID 109104479
N-[2-methyl-3-[4-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-4-piperidin-1-ylbenzamide
CID 134812703
[6-(2-chloro-4,6-dimethylanilino)-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109154641
2,6-dichloro-N-[6-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]pyrimidin-4-yl]benzamide
CID 59618216
N-(4-methylphenyl)-4-(4-methylpiperazine-1-carbonyl)benzamide
CID 109046134
3-[3-[[cyclobutylidene-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]methyl]amino]-2-methylphenyl]-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-1H-pyridazin-6-one
CID 143996985
4-tert-butyl-N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide
CID 67995861

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-methyl-3-[5-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide?
The IUPAC name of 4-methyl-N-[2-methyl-3-[5-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide (CID 71022310) is 4-methyl-N-[2-methyl-3-[5-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide.
What is the SMILES notation for 4-methyl-N-[2-methyl-3-[5-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide?
The canonical SMILES for 4-methyl-N-[2-methyl-3-[5-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide is Cc1ccc(C(=O)Nc2cccc(-c3cc(Nc4ccc(C(=O)N5CCN(C)CC5)cn4)c(=O)[nH]n3)c2C)cc1.
What is the InChIKey of 4-methyl-N-[2-methyl-3-[5-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide?
The InChIKey is FNUKOTBAYKJYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O3/c1-19-7-9-21(10-8-19)28(38)33-24-6-4-5-23(20(24)2)25-17-26(29(39)35-34-25)32-27-12-11-22(18-31-27)30(40)37-15-13-36(3)14-16-37/h4-12,17-18H,13-16H2,1-3H3,(H,33,38)(H,35,39)(H,31,32,34).
What are the key properties of 4-methyl-N-[2-methyl-3-[5-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide?
4-methyl-N-[2-methyl-3-[5-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide has a molecular weight of 537.62 g/mol, XLogP of 3.83, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-methyl-3-[5-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide is sourced from PubChem (CID 71022310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).