ethyl 4-[2-oxo-2-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]ethyl]piperazine-1-carboxylate

C24H27N7O3 — CID 11503566

IUPACethyl 4-[2-oxo-2-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]ethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC(=O)Nc2cccc(Nc3nccc(-c4cccnc4)n3)c2)CC1
InChIInChI=1S/C24H27N7O3/c1-2-34-24(33)31-13-11-30(12-14-31)17-22(32)27-19-6-3-7-20(15-19)28-23-26-10-8-21(29-23)18-5-4-9-25-16-18/h3-10,15-16H,2,11-14,17H2,1H3,(H,27,32)(H,26,28,29)
InChIKeyIEMPTQHLOQMTBV-UHFFFAOYSA-N
MW461.53 g/mol
LogP2.99
Rot. Bonds7

About ethyl 4-[2-oxo-2-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]ethyl]piperazine-1-carboxylate

ethyl 4-[2-oxo-2-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]ethyl]piperazine-1-carboxylate (PubChem CID 11503566) has the molecular formula C24H27N7O3 and a molecular weight of 461.53 g/mol. Its IUPAC name is ethyl 4-[2-oxo-2-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-oxo-2-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]ethyl]piperazine-1-carboxylate
PubChem CID11503566
Molecular FormulaC24H27N7O3
Molecular Weight461.53 g/mol
Exact Mass461.22
IUPAC Nameethyl 4-[2-oxo-2-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]ethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC(=O)Nc2cccc(Nc3nccc(-c4cccnc4)n3)c2)CC1
InChIInChI=1S/C24H27N7O3/c1-2-34-24(33)31-13-11-30(12-14-31)17-22(32)27-19-6-3-7-20(15-19)28-23-26-10-8-21(29-23)18-5-4-9-25-16-18/h3-10,15-16H,2,11-14,17H2,1H3,(H,27,32)(H,26,28,29)
InChIKeyIEMPTQHLOQMTBV-UHFFFAOYSA-N
XLogP2.99
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[2-oxo-2-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]ethyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-(4-propan-2-ylpiperazin-1-yl)acetamide
CID 71302224
N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]heptanamide
CID 73345816
2-(4-chlorophenoxy)-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]acetamide
CID 177190714
ethyl 4-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]piperidine-1-carboxylate
CID 155688953
ethyl 4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1-carboxylate
CID 2654273
3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 67476740
ethane;N-(3-methylphenyl)-4-pyridin-3-ylpyrimidin-2-amine
CID 90795343
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]butanamide
CID 20772083
N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide;N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;N-[3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide;propane;bis(N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide)
CID 161040635
3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide
CID 14347156
4-[[4-(dimethylamino)-3-sulfanylbutanoyl]amino]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;ethane
CID 142362201
2-(4-chlorophenoxy)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]acetamide
CID 177190662

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-oxo-2-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]ethyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-oxo-2-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]ethyl]piperazine-1-carboxylate (CID 11503566) is ethyl 4-[2-oxo-2-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-oxo-2-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]ethyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-oxo-2-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]ethyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(CC(=O)Nc2cccc(Nc3nccc(-c4cccnc4)n3)c2)CC1.
What is the InChIKey of ethyl 4-[2-oxo-2-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]ethyl]piperazine-1-carboxylate?
The InChIKey is IEMPTQHLOQMTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O3/c1-2-34-24(33)31-13-11-30(12-14-31)17-22(32)27-19-6-3-7-20(15-19)28-23-26-10-8-21(29-23)18-5-4-9-25-16-18/h3-10,15-16H,2,11-14,17H2,1H3,(H,27,32)(H,26,28,29).
What are the key properties of ethyl 4-[2-oxo-2-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]ethyl]piperazine-1-carboxylate?
ethyl 4-[2-oxo-2-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]ethyl]piperazine-1-carboxylate has a molecular weight of 461.53 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-oxo-2-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 11503566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).