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

C66H84Cl2F2N14O12S2 — CID 163321847

IUPAC4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[3-[2-[2-[2-[3-[4-[[4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-2-fluorobenzoyl]amino]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-2-fluorobenzamide
SMILESCc1cnc(Nc2ccc(C(=O)NC3CCN(C(=O)CCOCCOCCOCCOCCC(=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/C66H84Cl2F2N14O12S2/c1-41-39-71-63(79-59(41)73-47-11-15-51(67)55(37-47)81-97(89,90)65(3,4)5)77-45-9-13-49(53(69)35-45)61(87)75-43-17-23-83(24-18-43)57(85)21-27-93-29-31-95-33-34-96-32-30-94-28-22-58(86)84-25-19-44(20-26-84)76-62(88)50-14-10-46(36-54(50)70)78-64-72-40-42(2)60(80-64)74-48-12-16-52(68)56(38-48)82-98(91,92)66(6,7)8/h9-16,35-40,43-44,81-82H,17-34H2,1-8H3,(H,75,87)(H,76,88)(H2,71,73,77,79)(H2,72,74,78,80)
InChIKeyAMHWRJBEKUEFFO-UHFFFAOYSA-N
MW1438.52 g/mol
LogP10.51
Rot. Bonds31

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

4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[3-[2-[2-[2-[3-[4-[[4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-2-fluorobenzoyl]amino]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-2-fluorobenzamide (PubChem CID 163321847) has the molecular formula C66H84Cl2F2N14O12S2 and a molecular weight of 1438.52 g/mol. Its IUPAC name is 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[3-[2-[2-[2-[3-[4-[[4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-2-fluorobenzoyl]amino]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[3-[2-[2-[2-[3-[4-[[4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-2-fluorobenzoyl]amino]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-2-fluorobenzamide
PubChem CID163321847
Molecular FormulaC66H84Cl2F2N14O12S2
Molecular Weight1438.52 g/mol
Exact Mass1436.52
IUPAC Name4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[3-[2-[2-[2-[3-[4-[[4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-2-fluorobenzoyl]amino]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-2-fluorobenzamide
SMILESCc1cnc(Nc2ccc(C(=O)NC3CCN(C(=O)CCOCCOCCOCCOCCC(=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/C66H84Cl2F2N14O12S2/c1-41-39-71-63(79-59(41)73-47-11-15-51(67)55(37-47)81-97(89,90)65(3,4)5)77-45-9-13-49(53(69)35-45)61(87)75-43-17-23-83(24-18-43)57(85)21-27-93-29-31-95-33-34-96-32-30-94-28-22-58(86)84-25-19-44(20-26-84)76-62(88)50-14-10-46(36-54(50)70)78-64-72-40-42(2)60(80-64)74-48-12-16-52(68)56(38-48)82-98(91,92)66(6,7)8/h9-16,35-40,43-44,81-82H,17-34H2,1-8H3,(H,75,87)(H,76,88)(H2,71,73,77,79)(H2,72,74,78,80)
InChIKeyAMHWRJBEKUEFFO-UHFFFAOYSA-N
XLogP10.51
TPSA327.76 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds31
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001438.52
LogP ≤ 510.51
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

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-[3-[2-[2-[2-[3-[4-[[4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-2-fluorobenzoyl]amino]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-2-fluorobenzamide with MolForge

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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
Gxh-II-052
CID 163321846
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-butylsulfinylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide
CID 164588088
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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[3-[2-[2-[2-[3-[4-[[4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-2-fluorobenzoyl]amino]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-2-fluorobenzamide?
The IUPAC name of 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[3-[2-[2-[2-[3-[4-[[4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-2-fluorobenzoyl]amino]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-2-fluorobenzamide (CID 163321847) is 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[3-[2-[2-[2-[3-[4-[[4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-2-fluorobenzoyl]amino]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl]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-[3-[2-[2-[2-[3-[4-[[4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-2-fluorobenzoyl]amino]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-2-fluorobenzamide?
The canonical SMILES for 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[3-[2-[2-[2-[3-[4-[[4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-2-fluorobenzoyl]amino]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-2-fluorobenzamide is Cc1cnc(Nc2ccc(C(=O)NC3CCN(C(=O)CCOCCOCCOCCOCCC(=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-[3-[2-[2-[2-[3-[4-[[4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-2-fluorobenzoyl]amino]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-2-fluorobenzamide?
The InChIKey is AMHWRJBEKUEFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H84Cl2F2N14O12S2/c1-41-39-71-63(79-59(41)73-47-11-15-51(67)55(37-47)81-97(89,90)65(3,4)5)77-45-9-13-49(53(69)35-45)61(87)75-43-17-23-83(24-18-43)57(85)21-27-93-29-31-95-33-34-96-32-30-94-28-22-58(86)84-25-19-44(20-26-84)76-62(88)50-14-10-46(36-54(50)70)78-64-72-40-42(2)60(80-64)74-48-12-16-52(68)56(38-48)82-98(91,92)66(6,7)8/h9-16,35-40,43-44,81-82H,17-34H2,1-8H3,(H,75,87)(H,76,88)(H2,71,73,77,79)(H2,72,74,78,80).
What are the key properties of 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[3-[2-[2-[2-[3-[4-[[4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-2-fluorobenzoyl]amino]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-2-fluorobenzamide?
4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[3-[2-[2-[2-[3-[4-[[4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-2-fluorobenzoyl]amino]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-2-fluorobenzamide has a molecular weight of 1438.52 g/mol, XLogP of 10.51, 31 rotatable bonds, 8 hydrogen bond donors, and 20 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-[3-[2-[2-[2-[3-[4-[[4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-2-fluorobenzoyl]amino]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-2-fluorobenzamide is sourced from PubChem (CID 163321847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).