6-[(5-chloro-2-pyrazol-1-ylpyrimidin-4-yl)amino]-1-ethyl-3-(2-oxobutoxy)quinolin-2-one

C22H21ClN6O3 — CID 167686753

IUPAC6-[(5-chloro-2-pyrazol-1-ylpyrimidin-4-yl)amino]-1-ethyl-3-(2-oxobutoxy)quinolin-2-one
SMILESCCC(=O)COc1cc2cc(Nc3nc(-n4cccn4)ncc3Cl)ccc2n(CC)c1=O
InChIInChI=1S/C22H21ClN6O3/c1-3-16(30)13-32-19-11-14-10-15(6-7-18(14)28(4-2)21(19)31)26-20-17(23)12-24-22(27-20)29-9-5-8-25-29/h5-12H,3-4,13H2,1-2H3,(H,24,26,27)
InChIKeyMYXWIPUVCJAVAO-UHFFFAOYSA-N
MW452.90 g/mol
LogP3.75
Rot. Bonds8

About 6-[(5-chloro-2-pyrazol-1-ylpyrimidin-4-yl)amino]-1-ethyl-3-(2-oxobutoxy)quinolin-2-one

6-[(5-chloro-2-pyrazol-1-ylpyrimidin-4-yl)amino]-1-ethyl-3-(2-oxobutoxy)quinolin-2-one (PubChem CID 167686753) has the molecular formula C22H21ClN6O3 and a molecular weight of 452.90 g/mol. Its IUPAC name is 6-[(5-chloro-2-pyrazol-1-ylpyrimidin-4-yl)amino]-1-ethyl-3-(2-oxobutoxy)quinolin-2-one.

Molecular Properties

Compound Name6-[(5-chloro-2-pyrazol-1-ylpyrimidin-4-yl)amino]-1-ethyl-3-(2-oxobutoxy)quinolin-2-one
PubChem CID167686753
Molecular FormulaC22H21ClN6O3
Molecular Weight452.90 g/mol
Exact Mass452.14
IUPAC Name6-[(5-chloro-2-pyrazol-1-ylpyrimidin-4-yl)amino]-1-ethyl-3-(2-oxobutoxy)quinolin-2-one
SMILESCCC(=O)COc1cc2cc(Nc3nc(-n4cccn4)ncc3Cl)ccc2n(CC)c1=O
InChIInChI=1S/C22H21ClN6O3/c1-3-16(30)13-32-19-11-14-10-15(6-7-18(14)28(4-2)21(19)31)26-20-17(23)12-24-22(27-20)29-9-5-8-25-29/h5-12H,3-4,13H2,1-2H3,(H,24,26,27)
InChIKeyMYXWIPUVCJAVAO-UHFFFAOYSA-N
XLogP3.75
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.90
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-[(5-chloro-2-pyrazol-1-ylpyrimidin-4-yl)amino]-1-ethyl-3-(2-oxobutoxy)quinolin-2-one with MolForge

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Related Compounds

6-[(5-chloro-2-methylpyrimidin-4-yl)amino]-3-(2-oxobutoxy)-1-propylquinolin-2-one
CID 167628929
6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)-1-pentylquinolin-2-one
CID 167613201
6-[(5-chloropyrimidin-4-yl)amino]-3-(2-oxobutoxy)-1-propylquinolin-2-one
CID 167628928
6-[(5-chloro-2-ethylpyrimidin-4-yl)amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one
CID 167558885
6-[[5-chloro-2-(4-ethyl-1,4-diazepan-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one
CID 167532311
6-[(5-chloro-2-methylpyrimidin-4-yl)amino]-3-(2-oxobutoxy)-1-propan-2-ylquinolin-2-one
CID 167702296
6-[[5-chloro-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one
CID 167558888
1-butyl-6-[[5-chloro-2-(3-ethylpiperidin-1-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)quinolin-2-one
CID 167660493
6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-(2-cyclopropylethyl)-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-(oxetan-3-ylmethyl)-3-(2-oxobutoxy)quinolin-2-one;6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-(2-cyclopropylethyl)-3-(2-oxobutoxy)quinolin-2-one
CID 167601504
6-[[5-chloro-2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one
CID 167582959
6-[[5-chloro-2-(2,6-diethylmorpholin-4-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)-1-propan-2-ylquinolin-2-one
CID 167565077
6-[[5-chloro-2-(3-ethylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-[2-(oxetan-3-yl)ethyl]-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-[(3S)-3-ethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-[2-(oxetan-3-yl)ethyl]-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(3-ethylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-(oxetan-3-ylmethyl)-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-[(3S)-3-ethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-(oxetan-3-ylmethyl)-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-[(3S)-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-(oxetan-3-ylmethyl)-3-(2-oxobutoxy)quinolin-2-one
CID 167603313

Frequently Asked Questions

What is the IUPAC name of 6-[(5-chloro-2-pyrazol-1-ylpyrimidin-4-yl)amino]-1-ethyl-3-(2-oxobutoxy)quinolin-2-one?
The IUPAC name of 6-[(5-chloro-2-pyrazol-1-ylpyrimidin-4-yl)amino]-1-ethyl-3-(2-oxobutoxy)quinolin-2-one (CID 167686753) is 6-[(5-chloro-2-pyrazol-1-ylpyrimidin-4-yl)amino]-1-ethyl-3-(2-oxobutoxy)quinolin-2-one.
What is the SMILES notation for 6-[(5-chloro-2-pyrazol-1-ylpyrimidin-4-yl)amino]-1-ethyl-3-(2-oxobutoxy)quinolin-2-one?
The canonical SMILES for 6-[(5-chloro-2-pyrazol-1-ylpyrimidin-4-yl)amino]-1-ethyl-3-(2-oxobutoxy)quinolin-2-one is CCC(=O)COc1cc2cc(Nc3nc(-n4cccn4)ncc3Cl)ccc2n(CC)c1=O.
What is the InChIKey of 6-[(5-chloro-2-pyrazol-1-ylpyrimidin-4-yl)amino]-1-ethyl-3-(2-oxobutoxy)quinolin-2-one?
The InChIKey is MYXWIPUVCJAVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O3/c1-3-16(30)13-32-19-11-14-10-15(6-7-18(14)28(4-2)21(19)31)26-20-17(23)12-24-22(27-20)29-9-5-8-25-29/h5-12H,3-4,13H2,1-2H3,(H,24,26,27).
What are the key properties of 6-[(5-chloro-2-pyrazol-1-ylpyrimidin-4-yl)amino]-1-ethyl-3-(2-oxobutoxy)quinolin-2-one?
6-[(5-chloro-2-pyrazol-1-ylpyrimidin-4-yl)amino]-1-ethyl-3-(2-oxobutoxy)quinolin-2-one has a molecular weight of 452.90 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-chloro-2-pyrazol-1-ylpyrimidin-4-yl)amino]-1-ethyl-3-(2-oxobutoxy)quinolin-2-one is sourced from PubChem (CID 167686753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).