2-[[6-[[5-chloro-2-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]anilino]cyclohexyl]methylamino]pyrimidin-4-yl]amino]-2-hydroxy-1-methyl-2H-quinolin-3-yl]oxy]-N-methylacetamide

C35H41ClN8O5 — CID 174291976

IUPAC2-[[6-[[5-chloro-2-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]anilino]cyclohexyl]methylamino]pyrimidin-4-yl]amino]-2-hydroxy-1-methyl-2H-quinolin-3-yl]oxy]-N-methylacetamide
SMILESCNC(=O)COC1=Cc2cc(Nc3nc(NCC4CCC(Nc5ccc([C@@H]6CCC(=O)NC6=O)cc5)CC4)ncc3Cl)ccc2N(C)C1O
InChIInChI=1S/C35H41ClN8O5/c1-37-31(46)19-49-29-16-22-15-25(11-13-28(22)44(2)34(29)48)41-32-27(36)18-39-35(43-32)38-17-20-3-7-23(8-4-20)40-24-9-5-21(6-10-24)26-12-14-30(45)42-33(26)47/h5-6,9-11,13,15-16,18,20,23,26,34,40,48H,3-4,7-8,12,14,17,19H2,1-2H3,(H,37,46)(H,42,45,47)(H2,38,39,41,43)/t20?,23?,26-,34?/m0/s1
InChIKeyUJGWPYFNRKRDSL-PSDCLRHXSA-N
MW689.22 g/mol
LogP4.35
Rot. Bonds11

About 2-[[6-[[5-chloro-2-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]anilino]cyclohexyl]methylamino]pyrimidin-4-yl]amino]-2-hydroxy-1-methyl-2H-quinolin-3-yl]oxy]-N-methylacetamide

2-[[6-[[5-chloro-2-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]anilino]cyclohexyl]methylamino]pyrimidin-4-yl]amino]-2-hydroxy-1-methyl-2H-quinolin-3-yl]oxy]-N-methylacetamide (PubChem CID 174291976) has the molecular formula C35H41ClN8O5 and a molecular weight of 689.22 g/mol. Its IUPAC name is 2-[[6-[[5-chloro-2-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]anilino]cyclohexyl]methylamino]pyrimidin-4-yl]amino]-2-hydroxy-1-methyl-2H-quinolin-3-yl]oxy]-N-methylacetamide.

Molecular Properties

Compound Name2-[[6-[[5-chloro-2-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]anilino]cyclohexyl]methylamino]pyrimidin-4-yl]amino]-2-hydroxy-1-methyl-2H-quinolin-3-yl]oxy]-N-methylacetamide
PubChem CID174291976
Molecular FormulaC35H41ClN8O5
Molecular Weight689.22 g/mol
Exact Mass688.29
IUPAC Name2-[[6-[[5-chloro-2-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]anilino]cyclohexyl]methylamino]pyrimidin-4-yl]amino]-2-hydroxy-1-methyl-2H-quinolin-3-yl]oxy]-N-methylacetamide
SMILESCNC(=O)COC1=Cc2cc(Nc3nc(NCC4CCC(Nc5ccc([C@@H]6CCC(=O)NC6=O)cc5)CC4)ncc3Cl)ccc2N(C)C1O
InChIInChI=1S/C35H41ClN8O5/c1-37-31(46)19-49-29-16-22-15-25(11-13-28(22)44(2)34(29)48)41-32-27(36)18-39-35(43-32)38-17-20-3-7-23(8-4-20)40-24-9-5-21(6-10-24)26-12-14-30(45)42-33(26)47/h5-6,9-11,13,15-16,18,20,23,26,34,40,48H,3-4,7-8,12,14,17,19H2,1-2H3,(H,37,46)(H,42,45,47)(H2,38,39,41,43)/t20?,23?,26-,34?/m0/s1
InChIKeyUJGWPYFNRKRDSL-PSDCLRHXSA-N
XLogP4.35
TPSA169.84 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500689.22
LogP ≤ 54.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[[6-[[5-chloro-2-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]anilino]cyclohexyl]methylamino]pyrimidin-4-yl]amino]-2-hydroxy-1-methyl-2H-quinolin-3-yl]oxy]-N-methylacetamide with MolForge

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Related Compounds

2-[[6-[[5-chloro-2-[(3S)-3-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]oxymethyl]piperidin-1-yl]pyrimidin-4-yl]amino]-2-hydroxy-1-methyl-2H-quinolin-3-yl]oxy]-N-methylacetamide
CID 174288066
2-[6-[[5-chloro-2-[3-[[3-(2,6-dioxopiperidin-3-yl)anilino]methyl]piperidin-1-yl]pyrimidin-4-yl]amino]-1-[6-[[5-chloro-2-[(3R)-3-[[3-(2,6-dioxopiperidin-3-yl)anilino]methyl]piperidin-1-yl]pyrimidin-4-yl]amino]-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-1-yl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide
CID 174287382
2-[6-[[5-chloro-2-[[1-[1-(2,6-dioxopiperidin-3-yl)benzimidazol-5-yl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
CID 177008028
3-[6-[[4-[[[5-chloro-4-[[(2S)-2-cyclopropyl-3,3-difluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyrimidin-2-yl]amino]methyl]cyclohexyl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 170432360
5-chloro-2-N-(cyclohexylmethyl)-4-N-[1-methyl-3-[3-(methylamino)but-3-enyl]-2-methylidenequinolin-6-yl]pyrimidine-2,4-diamine
CID 174290761
2-[6-[[5-chloro-2-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
CID 170629716
2-[[6-[[5-chloro-2-[(3S)-3-[[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxo-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide
CID 170629456
3-[4-[[4-(methylamino)cyclohexyl]amino]phenyl]piperidine-2,6-dione
CID 178015398
2-[6-[[5-chloro-2-[5-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
CID 170629696
2-[6-[[5-chloro-2-[4-[[2-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
CID 170629873
2-[6-[[5-chloro-2-[2-[[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
CID 170629942
2-[6-[[5-chloro-2-[4-[[(3R)-1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
CID 170629864

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[5-chloro-2-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]anilino]cyclohexyl]methylamino]pyrimidin-4-yl]amino]-2-hydroxy-1-methyl-2H-quinolin-3-yl]oxy]-N-methylacetamide?
The IUPAC name of 2-[[6-[[5-chloro-2-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]anilino]cyclohexyl]methylamino]pyrimidin-4-yl]amino]-2-hydroxy-1-methyl-2H-quinolin-3-yl]oxy]-N-methylacetamide (CID 174291976) is 2-[[6-[[5-chloro-2-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]anilino]cyclohexyl]methylamino]pyrimidin-4-yl]amino]-2-hydroxy-1-methyl-2H-quinolin-3-yl]oxy]-N-methylacetamide.
What is the SMILES notation for 2-[[6-[[5-chloro-2-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]anilino]cyclohexyl]methylamino]pyrimidin-4-yl]amino]-2-hydroxy-1-methyl-2H-quinolin-3-yl]oxy]-N-methylacetamide?
The canonical SMILES for 2-[[6-[[5-chloro-2-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]anilino]cyclohexyl]methylamino]pyrimidin-4-yl]amino]-2-hydroxy-1-methyl-2H-quinolin-3-yl]oxy]-N-methylacetamide is CNC(=O)COC1=Cc2cc(Nc3nc(NCC4CCC(Nc5ccc([C@@H]6CCC(=O)NC6=O)cc5)CC4)ncc3Cl)ccc2N(C)C1O.
What is the InChIKey of 2-[[6-[[5-chloro-2-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]anilino]cyclohexyl]methylamino]pyrimidin-4-yl]amino]-2-hydroxy-1-methyl-2H-quinolin-3-yl]oxy]-N-methylacetamide?
The InChIKey is UJGWPYFNRKRDSL-PSDCLRHXSA-N. The full InChI is InChI=1S/C35H41ClN8O5/c1-37-31(46)19-49-29-16-22-15-25(11-13-28(22)44(2)34(29)48)41-32-27(36)18-39-35(43-32)38-17-20-3-7-23(8-4-20)40-24-9-5-21(6-10-24)26-12-14-30(45)42-33(26)47/h5-6,9-11,13,15-16,18,20,23,26,34,40,48H,3-4,7-8,12,14,17,19H2,1-2H3,(H,37,46)(H,42,45,47)(H2,38,39,41,43)/t20?,23?,26-,34?/m0/s1.
What are the key properties of 2-[[6-[[5-chloro-2-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]anilino]cyclohexyl]methylamino]pyrimidin-4-yl]amino]-2-hydroxy-1-methyl-2H-quinolin-3-yl]oxy]-N-methylacetamide?
2-[[6-[[5-chloro-2-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]anilino]cyclohexyl]methylamino]pyrimidin-4-yl]amino]-2-hydroxy-1-methyl-2H-quinolin-3-yl]oxy]-N-methylacetamide has a molecular weight of 689.22 g/mol, XLogP of 4.35, 11 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[5-chloro-2-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]anilino]cyclohexyl]methylamino]pyrimidin-4-yl]amino]-2-hydroxy-1-methyl-2H-quinolin-3-yl]oxy]-N-methylacetamide is sourced from PubChem (CID 174291976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).