6-[[4-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]octylcarbamoyl]-2-pyridinyl]amino]-4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-N-methylpyridine-3-carboxamide

C45H48FN11O6 — CID 176629304

IUPAC6-[[4-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]octylcarbamoyl]-2-pyridinyl]amino]-4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1cnc(Nc2cc(C(=O)NCCCCCCCCc3cccc4c3n(C)c(=O)n4C3CCC(=O)NC3=O)ccn2)cc1Nc1cccc(-c2ncc(F)cn2)c1OC
InChIInChI=1S/C45H48FN11O6/c1-47-43(60)31-26-50-37(23-33(31)53-32-15-11-14-30(40(32)63-3)41-51-24-29(46)25-52-41)54-36-22-28(19-21-48-36)42(59)49-20-9-7-5-4-6-8-12-27-13-10-16-34-39(27)56(2)45(62)57(34)35-17-18-38(58)55-44(35)61/h10-11,13-16,19,21-26,35H,4-9,12,17-18,20H2,1-3H3,(H,47,60)(H,49,59)(H,55,58,61)(H2,48,50,53,54)
InChIKeyWNAGMJAKAALHGV-UHFFFAOYSA-N
MW857.95 g/mol
LogP5.87
Rot. Bonds18

About 6-[[4-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]octylcarbamoyl]-2-pyridinyl]amino]-4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-N-methylpyridine-3-carboxamide

6-[[4-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]octylcarbamoyl]-2-pyridinyl]amino]-4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-N-methylpyridine-3-carboxamide (PubChem CID 176629304) has the molecular formula C45H48FN11O6 and a molecular weight of 857.95 g/mol. Its IUPAC name is 6-[[4-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]octylcarbamoyl]-2-pyridinyl]amino]-4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[4-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]octylcarbamoyl]-2-pyridinyl]amino]-4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-N-methylpyridine-3-carboxamide
PubChem CID176629304
Molecular FormulaC45H48FN11O6
Molecular Weight857.95 g/mol
Exact Mass857.38
IUPAC Name6-[[4-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]octylcarbamoyl]-2-pyridinyl]amino]-4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1cnc(Nc2cc(C(=O)NCCCCCCCCc3cccc4c3n(C)c(=O)n4C3CCC(=O)NC3=O)ccn2)cc1Nc1cccc(-c2ncc(F)cn2)c1OC
InChIInChI=1S/C45H48FN11O6/c1-47-43(60)31-26-50-37(23-33(31)53-32-15-11-14-30(40(32)63-3)41-51-24-29(46)25-52-41)54-36-22-28(19-21-48-36)42(59)49-20-9-7-5-4-6-8-12-27-13-10-16-34-39(27)56(2)45(62)57(34)35-17-18-38(58)55-44(35)61/h10-11,13-16,19,21-26,35H,4-9,12,17-18,20H2,1-3H3,(H,47,60)(H,49,59)(H,55,58,61)(H2,48,50,53,54)
InChIKeyWNAGMJAKAALHGV-UHFFFAOYSA-N
XLogP5.87
TPSA216.15 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500857.95
LogP ≤ 55.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 6-[[4-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]octylcarbamoyl]-2-pyridinyl]amino]-4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-N-methylpyridine-3-carboxamide with MolForge

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Related Compounds

6-[[5-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]hexylcarbamoyl]-2-pyridinyl]amino]-4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-N-methylpyridine-3-carboxamide
CID 176629395
3-[3-methyl-4-[3-(methylamino)propyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 138694181
3-[4-(3-hydroperoxypropyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 175172491
tert-butyl N-[2-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethoxy]ethyl]carbamate
CID 138695774
4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-N-methylpyridine-3-carboxamide
CID 175957147
6-[1-[1-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]hexylcarbamoyl]azetidin-3-yl]pyrazol-4-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
CID 176629325
tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butanoate
CID 146598344
4-anilino-6-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octylcarbamoyl]phenyl]-N-methylquinoline-3-carboxamide
CID 149051432
6-[[2-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentylamino]acetyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide
CID 175446356
3-[3-methyl-2-oxo-4-(4-oxo-4-piperazin-1-ylbutyl)benzimidazol-1-yl]piperidine-2,6-dione
CID 146599424
tert-butyl N-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]carbamate
CID 138696063
3-[3-methyl-4-[[methyl-[3-(methylamino)propyl]amino]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 146599064

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]octylcarbamoyl]-2-pyridinyl]amino]-4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-N-methylpyridine-3-carboxamide?
The IUPAC name of 6-[[4-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]octylcarbamoyl]-2-pyridinyl]amino]-4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-N-methylpyridine-3-carboxamide (CID 176629304) is 6-[[4-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]octylcarbamoyl]-2-pyridinyl]amino]-4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-N-methylpyridine-3-carboxamide.
What is the SMILES notation for 6-[[4-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]octylcarbamoyl]-2-pyridinyl]amino]-4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-N-methylpyridine-3-carboxamide?
The canonical SMILES for 6-[[4-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]octylcarbamoyl]-2-pyridinyl]amino]-4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-N-methylpyridine-3-carboxamide is CNC(=O)c1cnc(Nc2cc(C(=O)NCCCCCCCCc3cccc4c3n(C)c(=O)n4C3CCC(=O)NC3=O)ccn2)cc1Nc1cccc(-c2ncc(F)cn2)c1OC.
What is the InChIKey of 6-[[4-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]octylcarbamoyl]-2-pyridinyl]amino]-4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-N-methylpyridine-3-carboxamide?
The InChIKey is WNAGMJAKAALHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48FN11O6/c1-47-43(60)31-26-50-37(23-33(31)53-32-15-11-14-30(40(32)63-3)41-51-24-29(46)25-52-41)54-36-22-28(19-21-48-36)42(59)49-20-9-7-5-4-6-8-12-27-13-10-16-34-39(27)56(2)45(62)57(34)35-17-18-38(58)55-44(35)61/h10-11,13-16,19,21-26,35H,4-9,12,17-18,20H2,1-3H3,(H,47,60)(H,49,59)(H,55,58,61)(H2,48,50,53,54).
What are the key properties of 6-[[4-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]octylcarbamoyl]-2-pyridinyl]amino]-4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-N-methylpyridine-3-carboxamide?
6-[[4-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]octylcarbamoyl]-2-pyridinyl]amino]-4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-N-methylpyridine-3-carboxamide has a molecular weight of 857.95 g/mol, XLogP of 5.87, 18 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]octylcarbamoyl]-2-pyridinyl]amino]-4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 176629304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).