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

C43H48ClN11O7 — CID 158643633

IUPAC2-[[5-chloro-2-[4-[4-[5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-5-oxopentyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(CCCCC(=O)NCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2OC)ncc1Cl
InChIInChI=1S/C43H48ClN11O7/c1-45-39(58)27-8-3-4-10-30(27)49-38-29(44)25-48-43(52-38)50-31-14-13-26(24-34(31)62-2)54-22-20-53(21-23-54)19-6-5-12-35(56)47-18-17-46-32-11-7-9-28-37(32)42(61)55(41(28)60)33-15-16-36(57)51-40(33)59/h3-4,7-11,13-14,24-25,33,46H,5-6,12,15-23H2,1-2H3,(H,45,58)(H,47,56)(H,51,57,59)(H2,48,49,50,52)
InChIKeyIARQSLYQQYNWOY-UHFFFAOYSA-N
MW866.38 g/mol
LogP3.91
Rot. Bonds17

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

2-[[5-chloro-2-[4-[4-[5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-5-oxopentyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 158643633) has the molecular formula C43H48ClN11O7 and a molecular weight of 866.38 g/mol. Its IUPAC name is 2-[[5-chloro-2-[4-[4-[5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-5-oxopentyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[4-[4-[5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-5-oxopentyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide
PubChem CID158643633
Molecular FormulaC43H48ClN11O7
Molecular Weight866.38 g/mol
Exact Mass865.34
IUPAC Name2-[[5-chloro-2-[4-[4-[5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-5-oxopentyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(CCCCC(=O)NCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2OC)ncc1Cl
InChIInChI=1S/C43H48ClN11O7/c1-45-39(58)27-8-3-4-10-30(27)49-38-29(44)25-48-43(52-38)50-31-14-13-26(24-34(31)62-2)54-22-20-53(21-23-54)19-6-5-12-35(56)47-18-17-46-32-11-7-9-28-37(32)42(61)55(41(28)60)33-15-16-36(57)51-40(33)59/h3-4,7-11,13-14,24-25,33,46H,5-6,12,15-23H2,1-2H3,(H,45,58)(H,47,56)(H,51,57,59)(H2,48,49,50,52)
InChIKeyIARQSLYQQYNWOY-UHFFFAOYSA-N
XLogP3.91
TPSA219.33 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500866.38
LogP ≤ 53.91
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-[5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-5-oxopentyl]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-[5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-5-oxopentyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The IUPAC name of 2-[[5-chloro-2-[4-[4-[5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-5-oxopentyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide (CID 158643633) is 2-[[5-chloro-2-[4-[4-[5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-5-oxopentyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-[[5-chloro-2-[4-[4-[5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-5-oxopentyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The canonical SMILES for 2-[[5-chloro-2-[4-[4-[5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-5-oxopentyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide is CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(CCCCC(=O)NCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2OC)ncc1Cl.
What is the InChIKey of 2-[[5-chloro-2-[4-[4-[5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-5-oxopentyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The InChIKey is IARQSLYQQYNWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48ClN11O7/c1-45-39(58)27-8-3-4-10-30(27)49-38-29(44)25-48-43(52-38)50-31-14-13-26(24-34(31)62-2)54-22-20-53(21-23-54)19-6-5-12-35(56)47-18-17-46-32-11-7-9-28-37(32)42(61)55(41(28)60)33-15-16-36(57)51-40(33)59/h3-4,7-11,13-14,24-25,33,46H,5-6,12,15-23H2,1-2H3,(H,45,58)(H,47,56)(H,51,57,59)(H2,48,49,50,52).
What are the key properties of 2-[[5-chloro-2-[4-[4-[5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-5-oxopentyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
2-[[5-chloro-2-[4-[4-[5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-5-oxopentyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 866.38 g/mol, XLogP of 3.91, 17 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-[5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-5-oxopentyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 158643633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).