methyl 4-[2-oxo-2-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]amino]ethyl]benzoate

C28H28N8O3 — CID 67127968

IUPACmethyl 4-[2-oxo-2-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(CC(=O)Nc2cc(Nc3cnccn3)nc(-c3ccnc(N4CCNCC4)c3)c2)cc1
InChIInChI=1S/C28H28N8O3/c1-39-28(38)20-4-2-19(3-5-20)14-27(37)33-22-16-23(34-24(17-22)35-25-18-30-8-9-31-25)21-6-7-32-26(15-21)36-12-10-29-11-13-36/h2-9,15-18,29H,10-14H2,1H3,(H2,31,33,34,35,37)
InChIKeyPKNPTZYCPZOONX-UHFFFAOYSA-N
MW524.59 g/mol
LogP3.05
Rot. Bonds8

About methyl 4-[2-oxo-2-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]amino]ethyl]benzoate

methyl 4-[2-oxo-2-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]amino]ethyl]benzoate (PubChem CID 67127968) has the molecular formula C28H28N8O3 and a molecular weight of 524.59 g/mol. Its IUPAC name is methyl 4-[2-oxo-2-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-oxo-2-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]amino]ethyl]benzoate
PubChem CID67127968
Molecular FormulaC28H28N8O3
Molecular Weight524.59 g/mol
Exact Mass524.23
IUPAC Namemethyl 4-[2-oxo-2-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(CC(=O)Nc2cc(Nc3cnccn3)nc(-c3ccnc(N4CCNCC4)c3)c2)cc1
InChIInChI=1S/C28H28N8O3/c1-39-28(38)20-4-2-19(3-5-20)14-27(37)33-22-16-23(34-24(17-22)35-25-18-30-8-9-31-25)21-6-7-32-26(15-21)36-12-10-29-11-13-36/h2-9,15-18,29H,10-14H2,1H3,(H2,31,33,34,35,37)
InChIKeyPKNPTZYCPZOONX-UHFFFAOYSA-N
XLogP3.05
TPSA134.26 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.59
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze methyl 4-[2-oxo-2-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]amino]ethyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

Methyl 2-fluoro-6-[3-fluoro-4-[[[5-(4-pyridin-4-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 11620871
Ethyl 4-[3-[2-oxo-2-[(5-phenyl-2-pyridinyl)amino]ethyl]-5-pyridin-4-yltriazol-4-yl]benzoate
CID 134131920
3-Methyl-4-[5-[8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1-pyrazin-2-yl-1,3,8-triazaspiro[4.5]decan-3-yl]-2-pyridinyl]benzoic acid
CID 57387775
Ethyl 4-(4-carbamoylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-pyridin-4-ylpyrimidine-5-carboxylate
CID 18469958
Methyl 2-[4-[[[3-[(2-cyanoacetyl)amino]-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 44401932
4''-[(3-Pentanoylamino-pyridin-2-ylamino)-methyl]-biphenyl-2-carboxylic acid methyl ester
CID 44402075
Benzyl 5-(5-((2-aminophenyl)carbamoyl)pyridin-2-yl)-2,5-diaza-bicyclo[2.2.2]octane-2-carboxylate
CID 44433630
N-(2-aminophenyl)-4-((4-(6-(2-(methoxymethoxy)propan-2-yl)pyridin-3-yl)pyrimidin-2-ylamino)methyl)benzamide
CID 44570854
4-[5-[1-(6-Methoxypyrimidin-4-yl)-8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-pyridinyl]benzoic acid
CID 49847379
4-[[2-(2-Piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoic acid
CID 66836430
N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]benzamide
CID 66836490
5-[[2-(2-Piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]pyridine-2-carboxylic acid
CID 67128133

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-oxo-2-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[2-oxo-2-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]amino]ethyl]benzoate (CID 67127968) is methyl 4-[2-oxo-2-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-oxo-2-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-oxo-2-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]amino]ethyl]benzoate is COC(=O)c1ccc(CC(=O)Nc2cc(Nc3cnccn3)nc(-c3ccnc(N4CCNCC4)c3)c2)cc1.
What is the InChIKey of methyl 4-[2-oxo-2-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]amino]ethyl]benzoate?
The InChIKey is PKNPTZYCPZOONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N8O3/c1-39-28(38)20-4-2-19(3-5-20)14-27(37)33-22-16-23(34-24(17-22)35-25-18-30-8-9-31-25)21-6-7-32-26(15-21)36-12-10-29-11-13-36/h2-9,15-18,29H,10-14H2,1H3,(H2,31,33,34,35,37).
What are the key properties of methyl 4-[2-oxo-2-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]amino]ethyl]benzoate?
methyl 4-[2-oxo-2-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]amino]ethyl]benzoate has a molecular weight of 524.59 g/mol, XLogP of 3.05, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-oxo-2-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]amino]ethyl]benzoate is sourced from PubChem (CID 67127968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).