4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[2-[2-[2-[2-[4-[[4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-2-fluorobenzoyl]amino]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]acetyl]piperidin-4-yl]-2-fluorobenzamide

C62H76Cl2F2N14O11S2 — CID 163321846

IUPAC4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[2-[2-[2-[2-[4-[[4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-2-fluorobenzoyl]amino]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]acetyl]piperidin-4-yl]-2-fluorobenzamide
SMILESCc1cnc(Nc2ccc(C(=O)NC3CCN(C(=O)COCCOCCOCC(=O)N4CCC(NC(=O)c5ccc(Nc6ncc(C)c(Nc7ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c7)n6)cc5F)CC4)CC3)c(F)c2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C62H76Cl2F2N14O11S2/c1-37-33-67-59(75-55(37)69-43-11-15-47(63)51(31-43)77-92(85,86)61(3,4)5)73-41-9-13-45(49(65)29-41)57(83)71-39-17-21-79(22-18-39)53(81)35-90-27-25-89-26-28-91-36-54(82)80-23-19-40(20-24-80)72-58(84)46-14-10-42(30-50(46)66)74-60-68-34-38(2)56(76-60)70-44-12-16-48(64)52(32-44)78-93(87,88)62(6,7)8/h9-16,29-34,39-40,77-78H,17-28,35-36H2,1-8H3,(H,71,83)(H,72,84)(H2,67,69,73,75)(H2,68,70,74,76)
InChIKeyQKJZSKDMERAPEK-UHFFFAOYSA-N
MW1366.41 g/mol
LogP9.71
Rot. Bonds26

About 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[2-[2-[2-[2-[4-[[4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-2-fluorobenzoyl]amino]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]acetyl]piperidin-4-yl]-2-fluorobenzamide

4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[2-[2-[2-[2-[4-[[4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-2-fluorobenzoyl]amino]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]acetyl]piperidin-4-yl]-2-fluorobenzamide (PubChem CID 163321846) has the molecular formula C62H76Cl2F2N14O11S2 and a molecular weight of 1366.41 g/mol. Its IUPAC name is 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[2-[2-[2-[2-[4-[[4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-2-fluorobenzoyl]amino]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]acetyl]piperidin-4-yl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[2-[2-[2-[2-[4-[[4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-2-fluorobenzoyl]amino]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]acetyl]piperidin-4-yl]-2-fluorobenzamide
PubChem CID163321846
Molecular FormulaC62H76Cl2F2N14O11S2
Molecular Weight1366.41 g/mol
Exact Mass1364.46
IUPAC Name4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[2-[2-[2-[2-[4-[[4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-2-fluorobenzoyl]amino]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]acetyl]piperidin-4-yl]-2-fluorobenzamide
SMILESCc1cnc(Nc2ccc(C(=O)NC3CCN(C(=O)COCCOCCOCC(=O)N4CCC(NC(=O)c5ccc(Nc6ncc(C)c(Nc7ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c7)n6)cc5F)CC4)CC3)c(F)c2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C62H76Cl2F2N14O11S2/c1-37-33-67-59(75-55(37)69-43-11-15-47(63)51(31-43)77-92(85,86)61(3,4)5)73-41-9-13-45(49(65)29-41)57(83)71-39-17-21-79(22-18-39)53(81)35-90-27-25-89-26-28-91-36-54(82)80-23-19-40(20-24-80)72-58(84)46-14-10-42(30-50(46)66)74-60-68-34-38(2)56(76-60)70-44-12-16-48(64)52(32-44)78-93(87,88)62(6,7)8/h9-16,29-34,39-40,77-78H,17-28,35-36H2,1-8H3,(H,71,83)(H,72,84)(H2,67,69,73,75)(H2,68,70,74,76)
InChIKeyQKJZSKDMERAPEK-UHFFFAOYSA-N
XLogP9.71
TPSA318.53 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds26
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001366.41
LogP ≤ 59.71
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[2-[2-[2-[2-[4-[[4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-2-fluorobenzoyl]amino]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]acetyl]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
Gxh-II-064
CID 164946925
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
4-[[4-[3-(tert-butylsulfonylamino)-5-[2-[2-[2-[3-[(4S)-4-[[4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-2-fluorobenzoyl]amino]-3,4-dihydro-2H-pyridin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylcarbamoyl]anilino]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-piperidin-4-ylbenzamide
CID 163203928
4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-4-yl]-2-fluorobenzamide
CID 164588085
4-[[4-[3-(tert-butylsulfinylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide
CID 164588088

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[2-[2-[2-[2-[4-[[4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-2-fluorobenzoyl]amino]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]acetyl]piperidin-4-yl]-2-fluorobenzamide?
The IUPAC name of 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[2-[2-[2-[2-[4-[[4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-2-fluorobenzoyl]amino]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]acetyl]piperidin-4-yl]-2-fluorobenzamide (CID 163321846) is 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[2-[2-[2-[2-[4-[[4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-2-fluorobenzoyl]amino]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]acetyl]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-[2-[2-[2-[4-[[4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-2-fluorobenzoyl]amino]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]acetyl]piperidin-4-yl]-2-fluorobenzamide?
The canonical SMILES for 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[2-[2-[2-[2-[4-[[4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-2-fluorobenzoyl]amino]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]acetyl]piperidin-4-yl]-2-fluorobenzamide is Cc1cnc(Nc2ccc(C(=O)NC3CCN(C(=O)COCCOCCOCC(=O)N4CCC(NC(=O)c5ccc(Nc6ncc(C)c(Nc7ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c7)n6)cc5F)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-[2-[2-[2-[4-[[4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-2-fluorobenzoyl]amino]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]acetyl]piperidin-4-yl]-2-fluorobenzamide?
The InChIKey is QKJZSKDMERAPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H76Cl2F2N14O11S2/c1-37-33-67-59(75-55(37)69-43-11-15-47(63)51(31-43)77-92(85,86)61(3,4)5)73-41-9-13-45(49(65)29-41)57(83)71-39-17-21-79(22-18-39)53(81)35-90-27-25-89-26-28-91-36-54(82)80-23-19-40(20-24-80)72-58(84)46-14-10-42(30-50(46)66)74-60-68-34-38(2)56(76-60)70-44-12-16-48(64)52(32-44)78-93(87,88)62(6,7)8/h9-16,29-34,39-40,77-78H,17-28,35-36H2,1-8H3,(H,71,83)(H,72,84)(H2,67,69,73,75)(H2,68,70,74,76).
What are the key properties of 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[2-[2-[2-[2-[4-[[4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-2-fluorobenzoyl]amino]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]acetyl]piperidin-4-yl]-2-fluorobenzamide?
4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[2-[2-[2-[2-[4-[[4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-2-fluorobenzoyl]amino]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]acetyl]piperidin-4-yl]-2-fluorobenzamide has a molecular weight of 1366.41 g/mol, XLogP of 9.71, 26 rotatable bonds, 8 hydrogen bond donors, and 19 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-[2-[2-[2-[4-[[4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-2-fluorobenzoyl]amino]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]acetyl]piperidin-4-yl]-2-fluorobenzamide is sourced from PubChem (CID 163321846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).