4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-4-yl]-2-fluorobenzamide

C46H53ClFN11O7S — CID 164588089

IUPAC4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-4-yl]-2-fluorobenzamide
SMILESCc1cnc(Nc2ccc(C(=O)NC3CCN(CCN4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)c(F)c2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C46H53ClFN11O7S/c1-27-26-49-45(54-40(27)50-30-6-10-35(47)37(24-30)55-67(65,66)46(2,3)4)52-29-5-8-33(36(48)23-29)41(61)51-28-13-15-56(16-14-28)17-18-57-19-21-58(22-20-57)31-7-9-32-34(25-31)44(64)59(43(32)63)38-11-12-39(60)53-42(38)62/h5-10,23-26,28,38,55H,11-22H2,1-4H3,(H,51,61)(H,53,60,62)(H2,49,50,52,54)
InChIKeyOTFWHVXNLGELPD-UHFFFAOYSA-N
MW958.52 g/mol
LogP5.02
Rot. Bonds13

About 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-4-yl]-2-fluorobenzamide

4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-4-yl]-2-fluorobenzamide (PubChem CID 164588089) has the molecular formula C46H53ClFN11O7S and a molecular weight of 958.52 g/mol. Its IUPAC name is 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-4-yl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-4-yl]-2-fluorobenzamide
PubChem CID164588089
Molecular FormulaC46H53ClFN11O7S
Molecular Weight958.52 g/mol
Exact Mass957.35
IUPAC Name4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-4-yl]-2-fluorobenzamide
SMILESCc1cnc(Nc2ccc(C(=O)NC3CCN(CCN4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)c(F)c2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C46H53ClFN11O7S/c1-27-26-49-45(54-40(27)50-30-6-10-35(47)37(24-30)55-67(65,66)46(2,3)4)52-29-5-8-33(36(48)23-29)41(61)51-28-13-15-56(16-14-28)17-18-57-19-21-58(22-20-57)31-7-9-32-34(25-31)44(64)59(43(32)63)38-11-12-39(60)53-42(38)62/h5-10,23-26,28,38,55H,11-22H2,1-4H3,(H,51,61)(H,53,60,62)(H2,49,50,52,54)
InChIKeyOTFWHVXNLGELPD-UHFFFAOYSA-N
XLogP5.02
TPSA218.38 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500958.52
LogP ≤ 55.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-4-yl]-2-fluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N'-[(1,19-dioxo-4,7,10,13,16-pentaoxanonadecane-1,19-diyl)di(piperidine-1,4-diyl)]bis(4-{[4-({3-[(tert-butylsulfonyl)amino]-4-chlorophenyl}amino)-5-methylpyrimidin-2-yl]amino}-2-fluorobenzamide)
CID 162394473
N,N'-[(1,16-dioxo-4,7,10,13-tetraoxahexadecane-1,16-diyl)di(piperidine-1,4-diyl)]bis{4-[(4-{4-chloro-3-[(2-methylpropane-2-sulfonyl)amino]anilino}-5-methylpyrimidin-2-yl)amino]-2-fluorobenzamide}
CID 163321847
4-[(4-{4-chloro-3-[(2-methylpropane-2-sulfonyl)amino]anilino}-5-methylpyrimidin-2-yl)amino]-2-fluoro-N-[1-(14-{3-[(2-{3-fluoro-4-[(piperidin-4-yl)carbamoyl]anilino}-5-methylpyrimidin-4-yl)amino]-5-[(2-methylpropane-2-sulfonyl)amino]phenyl}-14-oxo-4,7,10-trioxa-13-azatetradecanan-1-oyl)piperidin-4-yl]benzamide
CID 163321848
4-[[4-[[3-(~{tert}-Butylsulfonylamino)-4-Chloranyl-Phenyl]amino]-5-Methyl-Pyrimidin-2-Yl]amino]-2-Fluoranyl-~{n}-(1-Methylpiperidin-4-Yl)benzamide
CID 118889467
US11643396, Example MA4-146-1
CID 130311574
US11643396, Example MA5-018
CID 130311609
US11643396, Example MA4-144-1
CID 130311636
US11643396, Example SG3-112
CID 130311620
N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-7-[4-[4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]heptanamide
CID 177375307
5-[4-[[3-[4-[[5-Chloro-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
CID 177378757
N-[3-[[2-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 177639502
N-[3-[[2-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]but-2-ynamide
CID 177652814

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-4-yl]-2-fluorobenzamide?
The IUPAC name of 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-4-yl]-2-fluorobenzamide (CID 164588089) is 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-4-yl]-2-fluorobenzamide.
What is the SMILES notation for 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-4-yl]-2-fluorobenzamide?
The canonical SMILES for 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-4-yl]-2-fluorobenzamide is Cc1cnc(Nc2ccc(C(=O)NC3CCN(CCN4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)c(F)c2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1.
What is the InChIKey of 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-4-yl]-2-fluorobenzamide?
The InChIKey is OTFWHVXNLGELPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H53ClFN11O7S/c1-27-26-49-45(54-40(27)50-30-6-10-35(47)37(24-30)55-67(65,66)46(2,3)4)52-29-5-8-33(36(48)23-29)41(61)51-28-13-15-56(16-14-28)17-18-57-19-21-58(22-20-57)31-7-9-32-34(25-31)44(64)59(43(32)63)38-11-12-39(60)53-42(38)62/h5-10,23-26,28,38,55H,11-22H2,1-4H3,(H,51,61)(H,53,60,62)(H2,49,50,52,54).
What are the key properties of 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-4-yl]-2-fluorobenzamide?
4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-4-yl]-2-fluorobenzamide has a molecular weight of 958.52 g/mol, XLogP of 5.02, 13 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-4-yl]-2-fluorobenzamide is sourced from PubChem (CID 164588089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).