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

C41H43ClN10O7 — CID 163322023

IUPAC2-[[5-chloro-2-[4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-5-oxopentyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(CCCCC(=O)Nc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2OC)ncc1Cl
InChIInChI=1S/C41H43ClN10O7/c1-43-37(55)25-8-3-4-10-28(25)46-36-27(42)23-44-41(49-36)47-29-14-13-24(22-32(29)59-2)51-20-18-50(19-21-51)17-6-5-12-33(53)45-30-11-7-9-26-35(30)40(58)52(39(26)57)31-15-16-34(54)48-38(31)56/h3-4,7-11,13-14,22-23,31H,5-6,12,15-21H2,1-2H3,(H,43,55)(H,45,53)(H,48,54,56)(H2,44,46,47,49)
InChIKeyWGXCHVXCUMEKET-UHFFFAOYSA-N
MW823.31 g/mol
LogP4.32
Rot. Bonds14

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

2-[[5-chloro-2-[4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-5-oxopentyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 163322023) has the molecular formula C41H43ClN10O7 and a molecular weight of 823.31 g/mol. Its IUPAC name is 2-[[5-chloro-2-[4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-5-oxopentyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-5-oxopentyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide
PubChem CID163322023
Molecular FormulaC41H43ClN10O7
Molecular Weight823.31 g/mol
Exact Mass822.30
IUPAC Name2-[[5-chloro-2-[4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-5-oxopentyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(CCCCC(=O)Nc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2OC)ncc1Cl
InChIInChI=1S/C41H43ClN10O7/c1-43-37(55)25-8-3-4-10-28(25)46-36-27(42)23-44-41(49-36)47-29-14-13-24(22-32(29)59-2)51-20-18-50(19-21-51)17-6-5-12-33(53)45-30-11-7-9-26-35(30)40(58)52(39(26)57)31-15-16-34(54)48-38(31)56/h3-4,7-11,13-14,22-23,31H,5-6,12,15-21H2,1-2H3,(H,43,55)(H,45,53)(H,48,54,56)(H2,44,46,47,49)
InChIKeyWGXCHVXCUMEKET-UHFFFAOYSA-N
XLogP4.32
TPSA207.30 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.31
LogP ≤ 54.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-5-oxopentyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide (CID 163322023) is 2-[[5-chloro-2-[4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-5-oxopentyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide is CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(CCCCC(=O)Nc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2OC)ncc1Cl.
What is the InChIKey of 2-[[5-chloro-2-[4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-5-oxopentyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The InChIKey is WGXCHVXCUMEKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43ClN10O7/c1-43-37(55)25-8-3-4-10-28(25)46-36-27(42)23-44-41(49-36)47-29-14-13-24(22-32(29)59-2)51-20-18-50(19-21-51)17-6-5-12-33(53)45-30-11-7-9-26-35(30)40(58)52(39(26)57)31-15-16-34(54)48-38(31)56/h3-4,7-11,13-14,22-23,31H,5-6,12,15-21H2,1-2H3,(H,43,55)(H,45,53)(H,48,54,56)(H2,44,46,47,49).
What are the key properties of 2-[[5-chloro-2-[4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-5-oxopentyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
2-[[5-chloro-2-[4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-5-oxopentyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 823.31 g/mol, XLogP of 4.32, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-5-oxopentyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 163322023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).