2-[[5-chloro-2-[4-[4-[[1-[5-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide

C38H43ClN10O3 — CID 166113174

IUPAC2-[[5-chloro-2-[4-[4-[[1-[5-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(CC4CCN(c5cncc(C6CCC(=O)NC6=O)c5)CC4)CC3)cc2)ncc1Cl
InChIInChI=1S/C38H43ClN10O3/c1-40-36(51)31-4-2-3-5-33(31)44-35-32(39)23-42-38(46-35)43-27-6-8-28(9-7-27)49-18-16-47(17-19-49)24-25-12-14-48(15-13-25)29-20-26(21-41-22-29)30-10-11-34(50)45-37(30)52/h2-9,20-23,25,30H,10-19,24H2,1H3,(H,40,51)(H,45,50,52)(H2,42,43,44,46)
InChIKeyNLKHFIQQURXGCX-UHFFFAOYSA-N
MW723.28 g/mol
LogP4.93
Rot. Bonds10

About 2-[[5-chloro-2-[4-[4-[[1-[5-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide

2-[[5-chloro-2-[4-[4-[[1-[5-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 166113174) has the molecular formula C38H43ClN10O3 and a molecular weight of 723.28 g/mol. Its IUPAC name is 2-[[5-chloro-2-[4-[4-[[1-[5-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[4-[4-[[1-[5-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
PubChem CID166113174
Molecular FormulaC38H43ClN10O3
Molecular Weight723.28 g/mol
Exact Mass722.32
IUPAC Name2-[[5-chloro-2-[4-[4-[[1-[5-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(CC4CCN(c5cncc(C6CCC(=O)NC6=O)c5)CC4)CC3)cc2)ncc1Cl
InChIInChI=1S/C38H43ClN10O3/c1-40-36(51)31-4-2-3-5-33(31)44-35-32(39)23-42-38(46-35)43-27-6-8-28(9-7-27)49-18-16-47(17-19-49)24-25-12-14-48(15-13-25)29-20-26(21-41-22-29)30-10-11-34(50)45-37(30)52/h2-9,20-23,25,30H,10-19,24H2,1H3,(H,40,51)(H,45,50,52)(H2,42,43,44,46)
InChIKeyNLKHFIQQURXGCX-UHFFFAOYSA-N
XLogP4.93
TPSA147.72 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.28
LogP ≤ 54.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[[5-chloro-2-[4-[4-[[1-[5-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide with MolForge

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Related Compounds

2-[[5-chloro-2-[4-[4-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]cyclobutanecarbonyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 170182108
2-[[5-chloro-2-[4-[4-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 170182137
2-[[5-chloro-2-[4-[4-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;formic acid
CID 138732577
2-[[5-chloro-2-[(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 166872579
2-[[5-chloro-2-[(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 166872557
2-[[5-chloro-2-[4-[4-[4-(prop-2-enoylamino)butanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 166630290
2-[[5-chloro-2-[(4-oxo-2,3,5,6-tetrahydro-1H-1,5-benzodiazocin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 66830178
2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 25158228
2-[[5-chloro-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 66829999
1-[4-[4-[[4-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione
CID 166947597
3-[4-[[4-[4-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)benzamide
CID 171094113
4-[4-[[4-[4-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)benzamide
CID 171094169

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[4-[4-[[1-[5-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The IUPAC name of 2-[[5-chloro-2-[4-[4-[[1-[5-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide (CID 166113174) is 2-[[5-chloro-2-[4-[4-[[1-[5-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-[[5-chloro-2-[4-[4-[[1-[5-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The canonical SMILES for 2-[[5-chloro-2-[4-[4-[[1-[5-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide is CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(CC4CCN(c5cncc(C6CCC(=O)NC6=O)c5)CC4)CC3)cc2)ncc1Cl.
What is the InChIKey of 2-[[5-chloro-2-[4-[4-[[1-[5-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The InChIKey is NLKHFIQQURXGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43ClN10O3/c1-40-36(51)31-4-2-3-5-33(31)44-35-32(39)23-42-38(46-35)43-27-6-8-28(9-7-27)49-18-16-47(17-19-49)24-25-12-14-48(15-13-25)29-20-26(21-41-22-29)30-10-11-34(50)45-37(30)52/h2-9,20-23,25,30H,10-19,24H2,1H3,(H,40,51)(H,45,50,52)(H2,42,43,44,46).
What are the key properties of 2-[[5-chloro-2-[4-[4-[[1-[5-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
2-[[5-chloro-2-[4-[4-[[1-[5-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 723.28 g/mol, XLogP of 4.93, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[4-[4-[[1-[5-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 166113174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).