ethyl 7-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyrazolo[1,5-a]pyrimidine-5-carboxylate

C25H24N8O3 — CID 135386395

IUPACethyl 7-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(Nc2ccc3c(c2)c(NC(C)c2ncccn2)cc(=O)n3C)n2nccc2n1
InChIInChI=1S/C25H24N8O3/c1-4-36-25(35)19-13-22(33-21(31-19)8-11-28-33)30-16-6-7-20-17(12-16)18(14-23(34)32(20)3)29-15(2)24-26-9-5-10-27-24/h5-15,29-30H,4H2,1-3H3
InChIKeyJQTOPIMNUOIMFC-UHFFFAOYSA-N
MW484.52 g/mol
LogP3.46
Rot. Bonds7

About ethyl 7-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyrazolo[1,5-a]pyrimidine-5-carboxylate

ethyl 7-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 135386395) has the molecular formula C25H24N8O3 and a molecular weight of 484.52 g/mol. Its IUPAC name is ethyl 7-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 7-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyrazolo[1,5-a]pyrimidine-5-carboxylate
PubChem CID135386395
Molecular FormulaC25H24N8O3
Molecular Weight484.52 g/mol
Exact Mass484.20
IUPAC Nameethyl 7-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(Nc2ccc3c(c2)c(NC(C)c2ncccn2)cc(=O)n3C)n2nccc2n1
InChIInChI=1S/C25H24N8O3/c1-4-36-25(35)19-13-22(33-21(31-19)8-11-28-33)30-16-6-7-20-17(12-16)18(14-23(34)32(20)3)29-15(2)24-26-9-5-10-27-24/h5-15,29-30H,4H2,1-3H3
InChIKeyJQTOPIMNUOIMFC-UHFFFAOYSA-N
XLogP3.46
TPSA128.33 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.52
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyrazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 7-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyrazolo[1,5-a]pyrimidine-5-carboxylate (CID 135386395) is ethyl 7-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyrazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 7-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyrazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 7-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyrazolo[1,5-a]pyrimidine-5-carboxylate is CCOC(=O)c1cc(Nc2ccc3c(c2)c(NC(C)c2ncccn2)cc(=O)n3C)n2nccc2n1.
What is the InChIKey of ethyl 7-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyrazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is JQTOPIMNUOIMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N8O3/c1-4-36-25(35)19-13-22(33-21(31-19)8-11-28-33)30-16-6-7-20-17(12-16)18(14-23(34)32(20)3)29-15(2)24-26-9-5-10-27-24/h5-15,29-30H,4H2,1-3H3.
What are the key properties of ethyl 7-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyrazolo[1,5-a]pyrimidine-5-carboxylate?
ethyl 7-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 484.52 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 135386395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).