ethyl 5-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate

C26H30N8O2 — CID 108779341

IUPACethyl 5-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cc(C)c3ccccc3n2)c1Nc1cc(N2CCN(C)CC2)nc(C)n1
InChIInChI=1S/C26H30N8O2/c1-5-36-26(35)20-16-27-34(24-14-17(2)19-8-6-7-9-21(19)30-24)25(20)31-22-15-23(29-18(3)28-22)33-12-10-32(4)11-13-33/h6-9,14-16H,5,10-13H2,1-4H3,(H,28,29,31)
InChIKeyIESPXALWTXHGKP-UHFFFAOYSA-N
MW486.58 g/mol
LogP3.50
Rot. Bonds6

About ethyl 5-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate

ethyl 5-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate (PubChem CID 108779341) has the molecular formula C26H30N8O2 and a molecular weight of 486.58 g/mol. Its IUPAC name is ethyl 5-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate
PubChem CID108779341
Molecular FormulaC26H30N8O2
Molecular Weight486.58 g/mol
Exact Mass486.25
IUPAC Nameethyl 5-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cc(C)c3ccccc3n2)c1Nc1cc(N2CCN(C)CC2)nc(C)n1
InChIInChI=1S/C26H30N8O2/c1-5-36-26(35)20-16-27-34(24-14-17(2)19-8-6-7-9-21(19)30-24)25(20)31-22-15-23(29-18(3)28-22)33-12-10-32(4)11-13-33/h6-9,14-16H,5,10-13H2,1-4H3,(H,28,29,31)
InChIKeyIESPXALWTXHGKP-UHFFFAOYSA-N
XLogP3.50
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate (CID 108779341) is ethyl 5-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cc(C)c3ccccc3n2)c1Nc1cc(N2CCN(C)CC2)nc(C)n1.
What is the InChIKey of ethyl 5-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate?
The InChIKey is IESPXALWTXHGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O2/c1-5-36-26(35)20-16-27-34(24-14-17(2)19-8-6-7-9-21(19)30-24)25(20)31-22-15-23(29-18(3)28-22)33-12-10-32(4)11-13-33/h6-9,14-16H,5,10-13H2,1-4H3,(H,28,29,31).
What are the key properties of ethyl 5-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate?
ethyl 5-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate has a molecular weight of 486.58 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 108779341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).