N-[2-[[5-chloro-2-[4-[4-[4-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]phenoxy]propyl]piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide

C41H51ClN10O6S — CID 168874515

IUPACN-[2-[[5-chloro-2-[4-[4-[4-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]phenoxy]propyl]piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
SMILESCOc1cc(N2CCC(N3CCN(CCCOc4ccc(NC5CCC(=O)NC5=O)cc4)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1
InChIInChI=1S/C41H51ClN10O6S/c1-57-37-26-30(10-13-35(37)46-41-43-27-32(42)39(48-41)45-33-6-3-4-7-34(33)49-59(2,55)56)51-19-16-29(17-20-51)52-23-21-50(22-24-52)18-5-25-58-31-11-8-28(9-12-31)44-36-14-15-38(53)47-40(36)54/h3-4,6-13,26-27,29,36,44,49H,5,14-25H2,1-2H3,(H,47,53,54)(H2,43,45,46,48)
InChIKeyRNZNZSGZXXWRPE-UHFFFAOYSA-N
MW847.44 g/mol
LogP5.27
Rot. Bonds16

About N-[2-[[5-chloro-2-[4-[4-[4-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]phenoxy]propyl]piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide

N-[2-[[5-chloro-2-[4-[4-[4-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]phenoxy]propyl]piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide (PubChem CID 168874515) has the molecular formula C41H51ClN10O6S and a molecular weight of 847.44 g/mol. Its IUPAC name is N-[2-[[5-chloro-2-[4-[4-[4-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]phenoxy]propyl]piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[[5-chloro-2-[4-[4-[4-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]phenoxy]propyl]piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
PubChem CID168874515
Molecular FormulaC41H51ClN10O6S
Molecular Weight847.44 g/mol
Exact Mass846.34
IUPAC NameN-[2-[[5-chloro-2-[4-[4-[4-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]phenoxy]propyl]piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
SMILESCOc1cc(N2CCC(N3CCN(CCCOc4ccc(NC5CCC(=O)NC5=O)cc4)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1
InChIInChI=1S/C41H51ClN10O6S/c1-57-37-26-30(10-13-35(37)46-41-43-27-32(42)39(48-41)45-33-6-3-4-7-34(33)49-59(2,55)56)51-19-16-29(17-20-51)52-23-21-50(22-24-52)18-5-25-58-31-11-8-28(9-12-31)44-36-14-15-38(53)47-40(36)54/h3-4,6-13,26-27,29,36,44,49H,5,14-25H2,1-2H3,(H,47,53,54)(H2,43,45,46,48)
InChIKeyRNZNZSGZXXWRPE-UHFFFAOYSA-N
XLogP5.27
TPSA182.39 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500847.44
LogP ≤ 55.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[2-[[5-chloro-2-[4-[4-[4-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]phenoxy]propyl]piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide with MolForge

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Related Compounds

3-[4-[3-[4-[1-[4-[[5-chloro-4-[2-(methylamino)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]propoxy]phenoxy]piperidine-2,6-dione
CID 166948066
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
N-[2-[[5-chloro-2-[4-[4-[1-[2-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]ethyl]piperidin-4-yl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
CID 169029259
5-[2-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 171094319
3-[4-[2-[4-[1-[4-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3-fluorophenyl]piperidine-2,6-dione
CID 170674646
3-[4-[4-[3-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]butoxy]anilino]piperidine-2,6-dione
CID 172541459
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
N-[2-[[5-chloro-2-[4-[4-[4-[2-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]azetidin-3-yl]oxyethyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]methanesulfonamide
CID 171491610
5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 127049465
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-[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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-chloro-2-[4-[4-[4-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]phenoxy]propyl]piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The IUPAC name of N-[2-[[5-chloro-2-[4-[4-[4-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]phenoxy]propyl]piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide (CID 168874515) is N-[2-[[5-chloro-2-[4-[4-[4-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]phenoxy]propyl]piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[[5-chloro-2-[4-[4-[4-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]phenoxy]propyl]piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-[[5-chloro-2-[4-[4-[4-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]phenoxy]propyl]piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide is COc1cc(N2CCC(N3CCN(CCCOc4ccc(NC5CCC(=O)NC5=O)cc4)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1.
What is the InChIKey of N-[2-[[5-chloro-2-[4-[4-[4-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]phenoxy]propyl]piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The InChIKey is RNZNZSGZXXWRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51ClN10O6S/c1-57-37-26-30(10-13-35(37)46-41-43-27-32(42)39(48-41)45-33-6-3-4-7-34(33)49-59(2,55)56)51-19-16-29(17-20-51)52-23-21-50(22-24-52)18-5-25-58-31-11-8-28(9-12-31)44-36-14-15-38(53)47-40(36)54/h3-4,6-13,26-27,29,36,44,49H,5,14-25H2,1-2H3,(H,47,53,54)(H2,43,45,46,48).
What are the key properties of N-[2-[[5-chloro-2-[4-[4-[4-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]phenoxy]propyl]piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
N-[2-[[5-chloro-2-[4-[4-[4-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]phenoxy]propyl]piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide has a molecular weight of 847.44 g/mol, XLogP of 5.27, 16 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-chloro-2-[4-[4-[4-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]phenoxy]propyl]piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 168874515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).