methyl 4-[[2-amino-5-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carbonyl]amino]benzoate

C27H31N5O3 — CID 155777473

IUPACmethyl 4-[[2-amino-5-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc(-c3cc(C)c(N4CCN(C)CC4)c(C)c3)cnc2N)cc1
InChIInChI=1S/C27H31N5O3/c1-17-13-20(14-18(2)24(17)32-11-9-31(3)10-12-32)21-15-23(25(28)29-16-21)26(33)30-22-7-5-19(6-8-22)27(34)35-4/h5-8,13-16H,9-12H2,1-4H3,(H2,28,29)(H,30,33)
InChIKeyLHXKJFYKBTWNBV-UHFFFAOYSA-N
MW473.58 g/mol
LogP3.74
Rot. Bonds5

About methyl 4-[[2-amino-5-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carbonyl]amino]benzoate

methyl 4-[[2-amino-5-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carbonyl]amino]benzoate (PubChem CID 155777473) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is methyl 4-[[2-amino-5-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-amino-5-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carbonyl]amino]benzoate
PubChem CID155777473
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC Namemethyl 4-[[2-amino-5-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc(-c3cc(C)c(N4CCN(C)CC4)c(C)c3)cnc2N)cc1
InChIInChI=1S/C27H31N5O3/c1-17-13-20(14-18(2)24(17)32-11-9-31(3)10-12-32)21-15-23(25(28)29-16-21)26(33)30-22-7-5-19(6-8-22)27(34)35-4/h5-8,13-16H,9-12H2,1-4H3,(H2,28,29)(H,30,33)
InChIKeyLHXKJFYKBTWNBV-UHFFFAOYSA-N
XLogP3.74
TPSA100.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[2-amino-5-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carbonyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-(6-amino-5-methyl-3-pyridinyl)benzoate
CID 82556066
ethyl 4-[6-amino-5-(pyridin-4-ylcarbamoyl)-3-pyridinyl]benzoate
CID 71061208
methyl 4-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]benzoate
CID 30857065
N-(4-acetamidophenyl)-5-(4-acetylphenyl)-2-aminopyridine-3-carboxamide
CID 164524580
methyl 4-[(5-amino-2-methylpyridine-3-carbonyl)amino]benzoate
CID 61117590
methyl 4-[[3-(4-methylpiperazin-1-yl)benzoyl]amino]benzoate
CID 11394069
methyl 4-[6-amino-5-(pyridin-4-ylcarbamoyl)-3-pyridinyl]-2-fluorobenzoate
CID 71060843
2,4-dimethyl-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]benzamide
CID 91967930
methyl 4-[[5-(4-methylpiperazine-1-carbonyl)pyridine-3-carbonyl]amino]benzoate
CID 109104507
methyl 4-[(4-aminopyridine-3-carbonyl)amino]benzoate
CID 110861759
methyl 4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]benzoate
CID 61117355
methyl 4-[[4-(2,6-dimethylphenyl)piperazine-1-carbonyl]amino]benzoate
CID 113111851

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-amino-5-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-amino-5-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carbonyl]amino]benzoate (CID 155777473) is methyl 4-[[2-amino-5-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-amino-5-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-amino-5-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2cc(-c3cc(C)c(N4CCN(C)CC4)c(C)c3)cnc2N)cc1.
What is the InChIKey of methyl 4-[[2-amino-5-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carbonyl]amino]benzoate?
The InChIKey is LHXKJFYKBTWNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3/c1-17-13-20(14-18(2)24(17)32-11-9-31(3)10-12-32)21-15-23(25(28)29-16-21)26(33)30-22-7-5-19(6-8-22)27(34)35-4/h5-8,13-16H,9-12H2,1-4H3,(H2,28,29)(H,30,33).
What are the key properties of methyl 4-[[2-amino-5-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carbonyl]amino]benzoate?
methyl 4-[[2-amino-5-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carbonyl]amino]benzoate has a molecular weight of 473.58 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-amino-5-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 155777473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).