2-[[5-chloro-2-[4-[4-[7-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-7-oxoheptyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide

C45H52ClN11O7 — CID 159019613

IUPAC2-[[5-chloro-2-[4-[4-[7-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-7-oxoheptyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(CCCCCCC(=O)NCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2OC)ncc1Cl
InChIInChI=1S/C45H52ClN11O7/c1-47-41(60)29-10-6-7-12-32(29)51-40-31(46)27-50-45(54-40)52-33-16-15-28(26-36(33)64-2)56-24-22-55(23-25-56)21-8-4-3-5-14-37(58)49-20-19-48-34-13-9-11-30-39(34)44(63)57(43(30)62)35-17-18-38(59)53-42(35)61/h6-7,9-13,15-16,26-27,35,48H,3-5,8,14,17-25H2,1-2H3,(H,47,60)(H,49,58)(H,53,59,61)(H2,50,51,52,54)
InChIKeyJTNFSYNINHXEOV-UHFFFAOYSA-N
MW894.43 g/mol
LogP4.69
Rot. Bonds19

About 2-[[5-chloro-2-[4-[4-[7-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-7-oxoheptyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide

2-[[5-chloro-2-[4-[4-[7-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-7-oxoheptyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 159019613) has the molecular formula C45H52ClN11O7 and a molecular weight of 894.43 g/mol. Its IUPAC name is 2-[[5-chloro-2-[4-[4-[7-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-7-oxoheptyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[4-[4-[7-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-7-oxoheptyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide
PubChem CID159019613
Molecular FormulaC45H52ClN11O7
Molecular Weight894.43 g/mol
Exact Mass893.37
IUPAC Name2-[[5-chloro-2-[4-[4-[7-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-7-oxoheptyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(CCCCCCC(=O)NCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2OC)ncc1Cl
InChIInChI=1S/C45H52ClN11O7/c1-47-41(60)29-10-6-7-12-32(29)51-40-31(46)27-50-45(54-40)52-33-16-15-28(26-36(33)64-2)56-24-22-55(23-25-56)21-8-4-3-5-14-37(58)49-20-19-48-34-13-9-11-30-39(34)44(63)57(43(30)62)35-17-18-38(59)53-42(35)61/h6-7,9-13,15-16,26-27,35,48H,3-5,8,14,17-25H2,1-2H3,(H,47,60)(H,49,58)(H,53,59,61)(H2,50,51,52,54)
InChIKeyJTNFSYNINHXEOV-UHFFFAOYSA-N
XLogP4.69
TPSA219.33 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500894.43
LogP ≤ 54.69
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-[7-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-7-oxoheptyl]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-[7-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-7-oxoheptyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The IUPAC name of 2-[[5-chloro-2-[4-[4-[7-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-7-oxoheptyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide (CID 159019613) is 2-[[5-chloro-2-[4-[4-[7-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-7-oxoheptyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-[[5-chloro-2-[4-[4-[7-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-7-oxoheptyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The canonical SMILES for 2-[[5-chloro-2-[4-[4-[7-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-7-oxoheptyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide is CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(CCCCCCC(=O)NCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2OC)ncc1Cl.
What is the InChIKey of 2-[[5-chloro-2-[4-[4-[7-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-7-oxoheptyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The InChIKey is JTNFSYNINHXEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H52ClN11O7/c1-47-41(60)29-10-6-7-12-32(29)51-40-31(46)27-50-45(54-40)52-33-16-15-28(26-36(33)64-2)56-24-22-55(23-25-56)21-8-4-3-5-14-37(58)49-20-19-48-34-13-9-11-30-39(34)44(63)57(43(30)62)35-17-18-38(59)53-42(35)61/h6-7,9-13,15-16,26-27,35,48H,3-5,8,14,17-25H2,1-2H3,(H,47,60)(H,49,58)(H,53,59,61)(H2,50,51,52,54).
What are the key properties of 2-[[5-chloro-2-[4-[4-[7-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-7-oxoheptyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
2-[[5-chloro-2-[4-[4-[7-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-7-oxoheptyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 894.43 g/mol, XLogP of 4.69, 19 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-[7-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-7-oxoheptyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 159019613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).