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

C29H38ClN7O3 — CID 135137742

IUPAC2-[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
SMILESCNC(=O)COc1cc2cc(Nc3nc(N4CCC(CCN5CCCCC5)CC4)ncc3Cl)ccc2n(C)c1=O
InChIInChI=1S/C29H38ClN7O3/c1-31-26(38)19-40-25-17-21-16-22(6-7-24(21)35(2)28(25)39)33-27-23(30)18-32-29(34-27)37-14-9-20(10-15-37)8-13-36-11-4-3-5-12-36/h6-7,16-18,20H,3-5,8-15,19H2,1-2H3,(H,31,38)(H,32,33,34)
InChIKeyZPEQJMRCBRYGKA-UHFFFAOYSA-N
MW568.12 g/mol
LogP3.94
Rot. Bonds9

About 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

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 (PubChem CID 135137742) has the molecular formula C29H38ClN7O3 and a molecular weight of 568.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID135137742
Molecular FormulaC29H38ClN7O3
Molecular Weight568.12 g/mol
Exact Mass567.27
IUPAC Name2-[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
SMILESCNC(=O)COc1cc2cc(Nc3nc(N4CCC(CCN5CCCCC5)CC4)ncc3Cl)ccc2n(C)c1=O
InChIInChI=1S/C29H38ClN7O3/c1-31-26(38)19-40-25-17-21-16-22(6-7-24(21)35(2)28(25)39)33-27-23(30)18-32-29(34-27)37-14-9-20(10-15-37)8-13-36-11-4-3-5-12-36/h6-7,16-18,20H,3-5,8-15,19H2,1-2H3,(H,31,38)(H,32,33,34)
InChIKeyZPEQJMRCBRYGKA-UHFFFAOYSA-N
XLogP3.94
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.12
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

2-[1-[5-chloro-4-[[1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]-2-methylpropanoic acid
CID 135137504
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-(4-methylpiperidin-1-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
CID 135137496
2-[6-[[5-chloro-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
CID 135137929
2-[6-[[5-chloro-2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
CID 135137636
2-[6-[[5-chloro-2-[(5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
CID 135137908
2-[6-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
CID 142606275
6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-3-ethoxy-1-methylquinolin-2-one
CID 156729296
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-piperidin-1-ylpyrimidin-4-yl)amino]-1-[2-(dimethylamino)ethyl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide;ethane
CID 166077383
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
2-[4-[5-chloro-4-[[1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]pyrimidin-2-yl]-2-oxopiperazin-1-yl]acetic acid
CID 135137640

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)COc1cc2cc(Nc3nc(N4CCC(CCN5CCCCC5)CC4)ncc3Cl)ccc2n(C)c1=O.
What is the InChIKey of 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?
The InChIKey is ZPEQJMRCBRYGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClN7O3/c1-31-26(38)19-40-25-17-21-16-22(6-7-24(21)35(2)28(25)39)33-27-23(30)18-32-29(34-27)37-14-9-20(10-15-37)8-13-36-11-4-3-5-12-36/h6-7,16-18,20H,3-5,8-15,19H2,1-2H3,(H,31,38)(H,32,33,34).
What are the key properties of 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?
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 has a molecular weight of 568.12 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135137742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).