ethyl 4-[[5-amino-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate

C22H25N7O2 — CID 19146406

IUPACethyl 4-[[5-amino-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ncnc(N3CCN(c4ccccn4)CC3)c2N)cc1
InChIInChI=1S/C22H25N7O2/c1-2-31-22(30)16-6-8-17(9-7-16)27-20-19(23)21(26-15-25-20)29-13-11-28(12-14-29)18-5-3-4-10-24-18/h3-10,15H,2,11-14,23H2,1H3,(H,25,26,27)
InChIKeyVLWQZOLOYRZZCO-UHFFFAOYSA-N
MW419.49 g/mol
LogP2.70
Rot. Bonds6

About ethyl 4-[[5-amino-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate

ethyl 4-[[5-amino-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate (PubChem CID 19146406) has the molecular formula C22H25N7O2 and a molecular weight of 419.49 g/mol. Its IUPAC name is ethyl 4-[[5-amino-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[5-amino-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate
PubChem CID19146406
Molecular FormulaC22H25N7O2
Molecular Weight419.49 g/mol
Exact Mass419.21
IUPAC Nameethyl 4-[[5-amino-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ncnc(N3CCN(c4ccccn4)CC3)c2N)cc1
InChIInChI=1S/C22H25N7O2/c1-2-31-22(30)16-6-8-17(9-7-16)27-20-19(23)21(26-15-25-20)29-13-11-28(12-14-29)18-5-3-4-10-24-18/h3-10,15H,2,11-14,23H2,1H3,(H,25,26,27)
InChIKeyVLWQZOLOYRZZCO-UHFFFAOYSA-N
XLogP2.70
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[[5-amino-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[5-amino-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzoate
CID 19140626
ethyl 4-[[5-amino-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 19139956
ethyl 3-[[5-amino-6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 19138472
4-[[5-amino-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid
CID 19138679
ethyl 4-[5-amino-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 19147050
ethyl 4-[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 19149279
ethyl 3-[[5-amino-6-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 19146402
ethyl 4-[[5-amino-6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]amino]benzoate
CID 19144025
ethyl 4-[(5-amino-6-ethoxypyrimidin-4-yl)amino]benzoate
CID 19146384
ethyl 1-[5-amino-6-(3-ethoxycarbonylanilino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 19142157
ethyl 4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzoate
CID 3890303
ethyl 3-[[5-amino-6-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 19139525

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-amino-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[5-amino-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate (CID 19146406) is ethyl 4-[[5-amino-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[5-amino-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[5-amino-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2ncnc(N3CCN(c4ccccn4)CC3)c2N)cc1.
What is the InChIKey of ethyl 4-[[5-amino-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate?
The InChIKey is VLWQZOLOYRZZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O2/c1-2-31-22(30)16-6-8-17(9-7-16)27-20-19(23)21(26-15-25-20)29-13-11-28(12-14-29)18-5-3-4-10-24-18/h3-10,15H,2,11-14,23H2,1H3,(H,25,26,27).
What are the key properties of ethyl 4-[[5-amino-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate?
ethyl 4-[[5-amino-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate has a molecular weight of 419.49 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-amino-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 19146406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).