2-[[5-chloro-2-[4-[4-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide

C41H47ClN10O6 — CID 170182137

IUPAC2-[[5-chloro-2-[4-[4-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C(=O)CC4(O)CCN(c5ccc(NC6CCC(=O)NC6=O)cc5)CC4)CC3)cc2OC)ncc1Cl
InChIInChI=1S/C41H47ClN10O6/c1-43-38(55)29-5-3-4-6-31(29)46-37-30(42)25-44-40(49-37)47-32-12-11-28(23-34(32)58-2)51-19-21-52(22-20-51)36(54)24-41(57)15-17-50(18-16-41)27-9-7-26(8-10-27)45-33-13-14-35(53)48-39(33)56/h3-12,23,25,33,45,57H,13-22,24H2,1-2H3,(H,43,55)(H,48,53,56)(H2,44,46,47,49)
InChIKeyQGBKWQBPPUGDAF-UHFFFAOYSA-N
MW811.34 g/mol
LogP4.27
Rot. Bonds12

About 2-[[5-chloro-2-[4-[4-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide

2-[[5-chloro-2-[4-[4-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 170182137) has the molecular formula C41H47ClN10O6 and a molecular weight of 811.34 g/mol. Its IUPAC name is 2-[[5-chloro-2-[4-[4-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[4-[4-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide
PubChem CID170182137
Molecular FormulaC41H47ClN10O6
Molecular Weight811.34 g/mol
Exact Mass810.34
IUPAC Name2-[[5-chloro-2-[4-[4-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C(=O)CC4(O)CCN(c5ccc(NC6CCC(=O)NC6=O)cc5)CC4)CC3)cc2OC)ncc1Cl
InChIInChI=1S/C41H47ClN10O6/c1-43-38(55)29-5-3-4-6-31(29)46-37-30(42)25-44-40(49-37)47-32-12-11-28(23-34(32)58-2)51-19-21-52(22-20-51)36(54)24-41(57)15-17-50(18-16-41)27-9-7-26(8-10-27)45-33-13-14-35(53)48-39(33)56/h3-12,23,25,33,45,57H,13-22,24H2,1-2H3,(H,43,55)(H,48,53,56)(H2,44,46,47,49)
InChIKeyQGBKWQBPPUGDAF-UHFFFAOYSA-N
XLogP4.27
TPSA193.39 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500811.34
LogP ≤ 54.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[[5-chloro-2-[4-[4-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide with MolForge

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Related Compounds

2-[[5-chloro-2-[4-[4-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]cyclobutanecarbonyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 170182108
3-[4-[4-[4-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]piperazine-1-carbonyl]piperidine-1-carbonyl]anilino]piperidine-2,6-dione
CID 170182058
3-[4-[1-[2-[4-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]-2-oxopiperazin-1-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione
CID 170182110
N-[1-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-N-methylacetamide
CID 170182168
3-[4-[1-[2-[4-[4-[[5-chloro-4-(3-fluoroanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione
CID 170181731
3-[5-[4-[2-[4-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]indazol-2-yl]piperidine-2,6-dione
CID 170181910
N-[1-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]azetidin-3-yl]-2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetamide
CID 170181981
2-[[5-chloro-2-[4-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]-3-methylpiperazin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 170182170
3-[4-[3-[[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]azetidin-1-yl]anilino]piperidine-2,6-dione
CID 171094328
3-[4-[2-[2-[[1-[4-[[4-(2-aminoanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]ethylamino]ethyl]anilino]piperidine-2,6-dione
CID 166947599
2-[[5-chloro-2-[2-methoxy-4-[4-(10-oxododecyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 163507901
2-[[5-chloro-2-[2-methoxy-4-[4-(8-oxodecyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 163507898

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[4-[4-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The IUPAC name of 2-[[5-chloro-2-[4-[4-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide (CID 170182137) is 2-[[5-chloro-2-[4-[4-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-[[5-chloro-2-[4-[4-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The canonical SMILES for 2-[[5-chloro-2-[4-[4-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide is CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C(=O)CC4(O)CCN(c5ccc(NC6CCC(=O)NC6=O)cc5)CC4)CC3)cc2OC)ncc1Cl.
What is the InChIKey of 2-[[5-chloro-2-[4-[4-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The InChIKey is QGBKWQBPPUGDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47ClN10O6/c1-43-38(55)29-5-3-4-6-31(29)46-37-30(42)25-44-40(49-37)47-32-12-11-28(23-34(32)58-2)51-19-21-52(22-20-51)36(54)24-41(57)15-17-50(18-16-41)27-9-7-26(8-10-27)45-33-13-14-35(53)48-39(33)56/h3-12,23,25,33,45,57H,13-22,24H2,1-2H3,(H,43,55)(H,48,53,56)(H2,44,46,47,49).
What are the key properties of 2-[[5-chloro-2-[4-[4-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
2-[[5-chloro-2-[4-[4-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 811.34 g/mol, XLogP of 4.27, 12 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[4-[4-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 170182137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).