2-[[5-chloro-2-[4-[4-[10-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-10-oxodecyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide

C48H58ClN11O7 — CID 158607469

IUPAC2-[[5-chloro-2-[4-[4-[10-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-10-oxodecyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(CCCCCCCCCC(=O)NCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2OC)ncc1Cl
InChIInChI=1S/C48H58ClN11O7/c1-50-44(63)32-13-9-10-15-35(32)54-43-34(49)30-53-48(57-43)55-36-19-18-31(29-39(36)67-2)59-27-25-58(26-28-59)24-11-7-5-3-4-6-8-17-40(61)52-23-22-51-37-16-12-14-33-42(37)47(66)60(46(33)65)38-20-21-41(62)56-45(38)64/h9-10,12-16,18-19,29-30,38,51H,3-8,11,17,20-28H2,1-2H3,(H,50,63)(H,52,61)(H,56,62,64)(H2,53,54,55,57)
InChIKeyHWKKMOMWTNYCDX-UHFFFAOYSA-N
MW936.51 g/mol
LogP5.86
Rot. Bonds22

About 2-[[5-chloro-2-[4-[4-[10-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-10-oxodecyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide

2-[[5-chloro-2-[4-[4-[10-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-10-oxodecyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 158607469) has the molecular formula C48H58ClN11O7 and a molecular weight of 936.51 g/mol. Its IUPAC name is 2-[[5-chloro-2-[4-[4-[10-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-10-oxodecyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[4-[4-[10-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-10-oxodecyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide
PubChem CID158607469
Molecular FormulaC48H58ClN11O7
Molecular Weight936.51 g/mol
Exact Mass935.42
IUPAC Name2-[[5-chloro-2-[4-[4-[10-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-10-oxodecyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(CCCCCCCCCC(=O)NCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2OC)ncc1Cl
InChIInChI=1S/C48H58ClN11O7/c1-50-44(63)32-13-9-10-15-35(32)54-43-34(49)30-53-48(57-43)55-36-19-18-31(29-39(36)67-2)59-27-25-58(26-28-59)24-11-7-5-3-4-6-8-17-40(61)52-23-22-51-37-16-12-14-33-42(37)47(66)60(46(33)65)38-20-21-41(62)56-45(38)64/h9-10,12-16,18-19,29-30,38,51H,3-8,11,17,20-28H2,1-2H3,(H,50,63)(H,52,61)(H,56,62,64)(H2,53,54,55,57)
InChIKeyHWKKMOMWTNYCDX-UHFFFAOYSA-N
XLogP5.86
TPSA219.33 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500936.51
LogP ≤ 55.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[[5-chloro-2-[4-[4-[10-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-10-oxodecyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[4-[4-[10-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-10-oxodecyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The IUPAC name of 2-[[5-chloro-2-[4-[4-[10-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-10-oxodecyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide (CID 158607469) is 2-[[5-chloro-2-[4-[4-[10-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-10-oxodecyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-[[5-chloro-2-[4-[4-[10-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-10-oxodecyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The canonical SMILES for 2-[[5-chloro-2-[4-[4-[10-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-10-oxodecyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide is CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(CCCCCCCCCC(=O)NCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2OC)ncc1Cl.
What is the InChIKey of 2-[[5-chloro-2-[4-[4-[10-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-10-oxodecyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The InChIKey is HWKKMOMWTNYCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H58ClN11O7/c1-50-44(63)32-13-9-10-15-35(32)54-43-34(49)30-53-48(57-43)55-36-19-18-31(29-39(36)67-2)59-27-25-58(26-28-59)24-11-7-5-3-4-6-8-17-40(61)52-23-22-51-37-16-12-14-33-42(37)47(66)60(46(33)65)38-20-21-41(62)56-45(38)64/h9-10,12-16,18-19,29-30,38,51H,3-8,11,17,20-28H2,1-2H3,(H,50,63)(H,52,61)(H,56,62,64)(H2,53,54,55,57).
What are the key properties of 2-[[5-chloro-2-[4-[4-[10-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-10-oxodecyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
2-[[5-chloro-2-[4-[4-[10-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-10-oxodecyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 936.51 g/mol, XLogP of 5.86, 22 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[4-[4-[10-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-10-oxodecyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 158607469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).