1-[5-chloro-4-[[3-[2-(methylamino)-2-oxoethoxy]-2-oxo-1-propan-2-ylquinolin-6-yl]amino]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide

C27H34ClN7O4 — CID 135137797

IUPAC1-[5-chloro-4-[[3-[2-(methylamino)-2-oxoethoxy]-2-oxo-1-propan-2-ylquinolin-6-yl]amino]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide
SMILESCNC(=O)COc1cc2cc(Nc3nc(N4CCC(C(=O)N(C)C)CC4)ncc3Cl)ccc2n(C(C)C)c1=O
InChIInChI=1S/C27H34ClN7O4/c1-16(2)35-21-7-6-19(12-18(21)13-22(26(35)38)39-15-23(36)29-3)31-24-20(28)14-30-27(32-24)34-10-8-17(9-11-34)25(37)33(4)5/h6-7,12-14,16-17H,8-11,15H2,1-5H3,(H,29,36)(H,30,31,32)
InChIKeyZYBBDDQMSWDLAG-UHFFFAOYSA-N
MW556.07 g/mol
LogP3.20
Rot. Bonds8

About 1-[5-chloro-4-[[3-[2-(methylamino)-2-oxoethoxy]-2-oxo-1-propan-2-ylquinolin-6-yl]amino]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide

1-[5-chloro-4-[[3-[2-(methylamino)-2-oxoethoxy]-2-oxo-1-propan-2-ylquinolin-6-yl]amino]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide (PubChem CID 135137797) has the molecular formula C27H34ClN7O4 and a molecular weight of 556.07 g/mol. Its IUPAC name is 1-[5-chloro-4-[[3-[2-(methylamino)-2-oxoethoxy]-2-oxo-1-propan-2-ylquinolin-6-yl]amino]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[5-chloro-4-[[3-[2-(methylamino)-2-oxoethoxy]-2-oxo-1-propan-2-ylquinolin-6-yl]amino]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide
PubChem CID135137797
Molecular FormulaC27H34ClN7O4
Molecular Weight556.07 g/mol
Exact Mass555.24
IUPAC Name1-[5-chloro-4-[[3-[2-(methylamino)-2-oxoethoxy]-2-oxo-1-propan-2-ylquinolin-6-yl]amino]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide
SMILESCNC(=O)COc1cc2cc(Nc3nc(N4CCC(C(=O)N(C)C)CC4)ncc3Cl)ccc2n(C(C)C)c1=O
InChIInChI=1S/C27H34ClN7O4/c1-16(2)35-21-7-6-19(12-18(21)13-22(26(35)38)39-15-23(36)29-3)31-24-20(28)14-30-27(32-24)34-10-8-17(9-11-34)25(37)33(4)5/h6-7,12-14,16-17H,8-11,15H2,1-5H3,(H,29,36)(H,30,31,32)
InChIKeyZYBBDDQMSWDLAG-UHFFFAOYSA-N
XLogP3.20
TPSA121.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.07
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[5-chloro-4-[[3-[2-(methylamino)-2-oxoethoxy]-2-oxo-1-propan-2-ylquinolin-6-yl]amino]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide with MolForge

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Related Compounds

1-[5-chloro-4-[[3-[2-(methylamino)-2-oxoethoxy]-2-oxo-1-propan-2-ylquinolin-6-yl]amino]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 135137768
2-[6-[[5-chloro-2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide
CID 171846904
1-[5-chloro-4-[[3-[2-(methylamino)-2-oxoethoxy]-2-oxo-1-propan-2-ylquinolin-6-yl]methyl]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide
CID 159927973
2-[6-[[5-chloro-2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide
CID 165380040
2-[6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-ethylacetamide
CID 166077300
2-[6-[(2,5-dichloropyrimidin-4-yl)amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide
CID 135137866
2-[6-[[5-chloro-2-(2-ethylmorpholin-4-yl)pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide;ethane
CID 156729628
2-[6-[(5-chloro-2-methylpyrimidin-4-yl)amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide
CID 167692808
2-[6-[[5-chloro-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide
CID 171846981
2-[6-[[5-chloro-2-(4-fluoroazepan-1-yl)pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
CID 135137511
2-[6-[[5-chloro-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
CID 135137742
2-[6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-[2-(dimethylamino)ethyl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide;ethane
CID 166077383

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-4-[[3-[2-(methylamino)-2-oxoethoxy]-2-oxo-1-propan-2-ylquinolin-6-yl]amino]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide?
The IUPAC name of 1-[5-chloro-4-[[3-[2-(methylamino)-2-oxoethoxy]-2-oxo-1-propan-2-ylquinolin-6-yl]amino]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide (CID 135137797) is 1-[5-chloro-4-[[3-[2-(methylamino)-2-oxoethoxy]-2-oxo-1-propan-2-ylquinolin-6-yl]amino]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[5-chloro-4-[[3-[2-(methylamino)-2-oxoethoxy]-2-oxo-1-propan-2-ylquinolin-6-yl]amino]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide?
The canonical SMILES for 1-[5-chloro-4-[[3-[2-(methylamino)-2-oxoethoxy]-2-oxo-1-propan-2-ylquinolin-6-yl]amino]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide is CNC(=O)COc1cc2cc(Nc3nc(N4CCC(C(=O)N(C)C)CC4)ncc3Cl)ccc2n(C(C)C)c1=O.
What is the InChIKey of 1-[5-chloro-4-[[3-[2-(methylamino)-2-oxoethoxy]-2-oxo-1-propan-2-ylquinolin-6-yl]amino]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide?
The InChIKey is ZYBBDDQMSWDLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN7O4/c1-16(2)35-21-7-6-19(12-18(21)13-22(26(35)38)39-15-23(36)29-3)31-24-20(28)14-30-27(32-24)34-10-8-17(9-11-34)25(37)33(4)5/h6-7,12-14,16-17H,8-11,15H2,1-5H3,(H,29,36)(H,30,31,32).
What are the key properties of 1-[5-chloro-4-[[3-[2-(methylamino)-2-oxoethoxy]-2-oxo-1-propan-2-ylquinolin-6-yl]amino]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide?
1-[5-chloro-4-[[3-[2-(methylamino)-2-oxoethoxy]-2-oxo-1-propan-2-ylquinolin-6-yl]amino]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide has a molecular weight of 556.07 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-4-[[3-[2-(methylamino)-2-oxoethoxy]-2-oxo-1-propan-2-ylquinolin-6-yl]amino]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide is sourced from PubChem (CID 135137797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).