N-(2-chloro-6-methylphenyl)-2-[[6-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

C40H43ClN10O6S — CID 139474278

IUPACN-(2-chloro-6-methylphenyl)-2-[[6-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESCc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(C(=O)CCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)n1
InChIInChI=1S/C40H43ClN10O6S/c1-23-9-7-11-26(41)35(23)48-37(55)29-22-43-40(58-29)46-30-21-31(45-24(2)44-30)49-17-19-50(20-18-49)33(53)13-5-3-4-6-16-42-27-12-8-10-25-34(27)39(57)51(38(25)56)28-14-15-32(52)47-36(28)54/h7-12,21-22,28,42H,3-6,13-20H2,1-2H3,(H,48,55)(H,47,52,54)(H,43,44,45,46)
InChIKeyNUMLKLUMDIDGLZ-UHFFFAOYSA-N
MW827.37 g/mol
LogP5.31
Rot. Bonds14

About N-(2-chloro-6-methylphenyl)-2-[[6-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

N-(2-chloro-6-methylphenyl)-2-[[6-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 139474278) has the molecular formula C40H43ClN10O6S and a molecular weight of 827.37 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[6-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-2-[[6-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
PubChem CID139474278
Molecular FormulaC40H43ClN10O6S
Molecular Weight827.37 g/mol
Exact Mass826.28
IUPAC NameN-(2-chloro-6-methylphenyl)-2-[[6-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESCc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(C(=O)CCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)n1
InChIInChI=1S/C40H43ClN10O6S/c1-23-9-7-11-26(41)35(23)48-37(55)29-22-43-40(58-29)46-30-21-31(45-24(2)44-30)49-17-19-50(20-18-49)33(53)13-5-3-4-6-16-42-27-12-8-10-25-34(27)39(57)51(38(25)56)28-14-15-32(52)47-36(28)54/h7-12,21-22,28,42H,3-6,13-20H2,1-2H3,(H,48,55)(H,47,52,54)(H,43,44,45,46)
InChIKeyNUMLKLUMDIDGLZ-UHFFFAOYSA-N
XLogP5.31
TPSA198.93 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500827.37
LogP ≤ 55.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-(2-chloro-6-methylphenyl)-2-[[6-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 139474278) is N-(2-chloro-6-methylphenyl)-2-[[6-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[[6-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[[6-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(C(=O)CCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)n1.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The InChIKey is NUMLKLUMDIDGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43ClN10O6S/c1-23-9-7-11-26(41)35(23)48-37(55)29-22-43-40(58-29)46-30-21-31(45-24(2)44-30)49-17-19-50(20-18-49)33(53)13-5-3-4-6-16-42-27-12-8-10-25-34(27)39(57)51(38(25)56)28-14-15-32(52)47-36(28)54/h7-12,21-22,28,42H,3-6,13-20H2,1-2H3,(H,48,55)(H,47,52,54)(H,43,44,45,46).
What are the key properties of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
N-(2-chloro-6-methylphenyl)-2-[[6-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 827.37 g/mol, XLogP of 5.31, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylphenyl)-2-[[6-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 139474278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).