2-[6-[[2-[3-(2-aminoethyl)-4,4-difluoro-5-methylpiperidin-1-yl]-5-chloropyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxypropanamide

C25H30ClF2N7O3 — CID 177255590

IUPAC2-[6-[[2-[3-(2-aminoethyl)-4,4-difluoro-5-methylpiperidin-1-yl]-5-chloropyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxypropanamide
SMILESCC(Oc1cc2cc(Nc3nc(N4CC(C)C(F)(F)C(CCN)C4)ncc3Cl)ccc2n(C)c1=O)C(N)=O
InChIInChI=1S/C25H30ClF2N7O3/c1-13-11-35(12-16(6-7-29)25(13,27)28)24-31-10-18(26)22(33-24)32-17-4-5-19-15(8-17)9-20(23(37)34(19)3)38-14(2)21(30)36/h4-5,8-10,13-14,16H,6-7,11-12,29H2,1-3H3,(H2,30,36)(H,31,32,33)
InChIKeySLUNNTQGEAIJQT-UHFFFAOYSA-N
MW550.01 g/mol
LogP3.03
Rot. Bonds8

About 2-[6-[[2-[3-(2-aminoethyl)-4,4-difluoro-5-methylpiperidin-1-yl]-5-chloropyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxypropanamide

2-[6-[[2-[3-(2-aminoethyl)-4,4-difluoro-5-methylpiperidin-1-yl]-5-chloropyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxypropanamide (PubChem CID 177255590) has the molecular formula C25H30ClF2N7O3 and a molecular weight of 550.01 g/mol. Its IUPAC name is 2-[6-[[2-[3-(2-aminoethyl)-4,4-difluoro-5-methylpiperidin-1-yl]-5-chloropyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxypropanamide.

Molecular Properties

Compound Name2-[6-[[2-[3-(2-aminoethyl)-4,4-difluoro-5-methylpiperidin-1-yl]-5-chloropyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxypropanamide
PubChem CID177255590
Molecular FormulaC25H30ClF2N7O3
Molecular Weight550.01 g/mol
Exact Mass549.21
IUPAC Name2-[6-[[2-[3-(2-aminoethyl)-4,4-difluoro-5-methylpiperidin-1-yl]-5-chloropyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxypropanamide
SMILESCC(Oc1cc2cc(Nc3nc(N4CC(C)C(F)(F)C(CCN)C4)ncc3Cl)ccc2n(C)c1=O)C(N)=O
InChIInChI=1S/C25H30ClF2N7O3/c1-13-11-35(12-16(6-7-29)25(13,27)28)24-31-10-18(26)22(33-24)32-17-4-5-19-15(8-17)9-20(23(37)34(19)3)38-14(2)21(30)36/h4-5,8-10,13-14,16H,6-7,11-12,29H2,1-3H3,(H2,30,36)(H,31,32,33)
InChIKeySLUNNTQGEAIJQT-UHFFFAOYSA-N
XLogP3.03
TPSA141.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.01
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[6-[[2-[3-(2-aminoethyl)-4,4-difluoro-5-methylpiperidin-1-yl]-5-chloropyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxypropanamide with MolForge

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Related Compounds

2-[6-[[2-[(3R,5S)-3-(2-aminoethyl)-4,4-difluoro-5-methylpiperidin-1-yl]-5-chloropyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
CID 171525960
(2R)-2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxypropanoic acid
CID 146434069
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-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-3-(2-methylpropoxy)quinolin-2-one
CID 135137793
6-[[5-chloro-2-(4-ethylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-oxopentan-2-yloxy)quinolin-2-one
CID 167536741
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-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-ethylacetamide
CID 135138050
6-[[5-chloro-2-(4,4-difluoro-3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]amino]-4-(cyclobutylmethyl)-1-methylquinoxaline-2,3-dione
CID 170736713
3-[7-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-methyl-2,3-dioxoquinoxalin-1-yl]-N-[3-(dimethylamino)propyl]propanamide
CID 170736693
3-[7-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-methyl-2,3-dioxoquinoxalin-1-yl]-N-(1-methylazetidin-3-yl)propanamide
CID 170736745
2-morpholin-4-ylethyl 2-[6-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxyacetate
CID 135137785
2-[7-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-methyl-2,3-dioxoquinoxalin-1-yl]-N-methylethanesulfonamide
CID 170736726

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[2-[3-(2-aminoethyl)-4,4-difluoro-5-methylpiperidin-1-yl]-5-chloropyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxypropanamide?
The IUPAC name of 2-[6-[[2-[3-(2-aminoethyl)-4,4-difluoro-5-methylpiperidin-1-yl]-5-chloropyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxypropanamide (CID 177255590) is 2-[6-[[2-[3-(2-aminoethyl)-4,4-difluoro-5-methylpiperidin-1-yl]-5-chloropyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxypropanamide.
What is the SMILES notation for 2-[6-[[2-[3-(2-aminoethyl)-4,4-difluoro-5-methylpiperidin-1-yl]-5-chloropyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxypropanamide?
The canonical SMILES for 2-[6-[[2-[3-(2-aminoethyl)-4,4-difluoro-5-methylpiperidin-1-yl]-5-chloropyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxypropanamide is CC(Oc1cc2cc(Nc3nc(N4CC(C)C(F)(F)C(CCN)C4)ncc3Cl)ccc2n(C)c1=O)C(N)=O.
What is the InChIKey of 2-[6-[[2-[3-(2-aminoethyl)-4,4-difluoro-5-methylpiperidin-1-yl]-5-chloropyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxypropanamide?
The InChIKey is SLUNNTQGEAIJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClF2N7O3/c1-13-11-35(12-16(6-7-29)25(13,27)28)24-31-10-18(26)22(33-24)32-17-4-5-19-15(8-17)9-20(23(37)34(19)3)38-14(2)21(30)36/h4-5,8-10,13-14,16H,6-7,11-12,29H2,1-3H3,(H2,30,36)(H,31,32,33).
What are the key properties of 2-[6-[[2-[3-(2-aminoethyl)-4,4-difluoro-5-methylpiperidin-1-yl]-5-chloropyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxypropanamide?
2-[6-[[2-[3-(2-aminoethyl)-4,4-difluoro-5-methylpiperidin-1-yl]-5-chloropyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxypropanamide has a molecular weight of 550.01 g/mol, XLogP of 3.03, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[2-[3-(2-aminoethyl)-4,4-difluoro-5-methylpiperidin-1-yl]-5-chloropyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxypropanamide is sourced from PubChem (CID 177255590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).