2-[[5-chloro-2-[4-[4-[8-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-8-oxooctyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide

C46H54ClN11O7 — CID 158804220

IUPAC2-[[5-chloro-2-[4-[4-[8-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-8-oxooctyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(CCCCCCCC(=O)NCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2OC)ncc1Cl
InChIInChI=1S/C46H54ClN11O7/c1-48-42(61)30-11-7-8-13-33(30)52-41-32(47)28-51-46(55-41)53-34-17-16-29(27-37(34)65-2)57-25-23-56(24-26-57)22-9-5-3-4-6-15-38(59)50-21-20-49-35-14-10-12-31-40(35)45(64)58(44(31)63)36-18-19-39(60)54-43(36)62/h7-8,10-14,16-17,27-28,36,49H,3-6,9,15,18-26H2,1-2H3,(H,48,61)(H,50,59)(H,54,60,62)(H2,51,52,53,55)
InChIKeyITWCZRRVOFHFQP-UHFFFAOYSA-N
MW908.46 g/mol
LogP5.08
Rot. Bonds20

About 2-[[5-chloro-2-[4-[4-[8-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-8-oxooctyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide

2-[[5-chloro-2-[4-[4-[8-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-8-oxooctyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 158804220) has the molecular formula C46H54ClN11O7 and a molecular weight of 908.46 g/mol. Its IUPAC name is 2-[[5-chloro-2-[4-[4-[8-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-8-oxooctyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[4-[4-[8-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-8-oxooctyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide
PubChem CID158804220
Molecular FormulaC46H54ClN11O7
Molecular Weight908.46 g/mol
Exact Mass907.39
IUPAC Name2-[[5-chloro-2-[4-[4-[8-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-8-oxooctyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(CCCCCCCC(=O)NCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2OC)ncc1Cl
InChIInChI=1S/C46H54ClN11O7/c1-48-42(61)30-11-7-8-13-33(30)52-41-32(47)28-51-46(55-41)53-34-17-16-29(27-37(34)65-2)57-25-23-56(24-26-57)22-9-5-3-4-6-15-38(59)50-21-20-49-35-14-10-12-31-40(35)45(64)58(44(31)63)36-18-19-39(60)54-43(36)62/h7-8,10-14,16-17,27-28,36,49H,3-6,9,15,18-26H2,1-2H3,(H,48,61)(H,50,59)(H,54,60,62)(H2,51,52,53,55)
InChIKeyITWCZRRVOFHFQP-UHFFFAOYSA-N
XLogP5.08
TPSA219.33 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms65
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500908.46
LogP ≤ 55.08
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-[8-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-8-oxooctyl]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-[8-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-8-oxooctyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The IUPAC name of 2-[[5-chloro-2-[4-[4-[8-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-8-oxooctyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide (CID 158804220) is 2-[[5-chloro-2-[4-[4-[8-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-8-oxooctyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-[[5-chloro-2-[4-[4-[8-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-8-oxooctyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The canonical SMILES for 2-[[5-chloro-2-[4-[4-[8-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-8-oxooctyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide is CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(CCCCCCCC(=O)NCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2OC)ncc1Cl.
What is the InChIKey of 2-[[5-chloro-2-[4-[4-[8-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-8-oxooctyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The InChIKey is ITWCZRRVOFHFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54ClN11O7/c1-48-42(61)30-11-7-8-13-33(30)52-41-32(47)28-51-46(55-41)53-34-17-16-29(27-37(34)65-2)57-25-23-56(24-26-57)22-9-5-3-4-6-15-38(59)50-21-20-49-35-14-10-12-31-40(35)45(64)58(44(31)63)36-18-19-39(60)54-43(36)62/h7-8,10-14,16-17,27-28,36,49H,3-6,9,15,18-26H2,1-2H3,(H,48,61)(H,50,59)(H,54,60,62)(H2,51,52,53,55).
What are the key properties of 2-[[5-chloro-2-[4-[4-[8-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-8-oxooctyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
2-[[5-chloro-2-[4-[4-[8-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-8-oxooctyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 908.46 g/mol, XLogP of 5.08, 20 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-[8-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-8-oxooctyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 158804220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).