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

C68H88Cl2F2N14O13S2 — CID 162394473

IUPAC4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[3-[2-[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]ethoxy]propanoyl]piperidin-4-yl]-2-fluorobenzamide
SMILESCc1cnc(Nc2ccc(C(=O)NC3CCN(C(=O)CCOCCOCCOCCOCCOCCC(=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/C68H88Cl2F2N14O13S2/c1-43-41-73-65(81-61(43)75-49-11-15-53(69)57(39-49)83-100(91,92)67(3,4)5)79-47-9-13-51(55(71)37-47)63(89)77-45-17-23-85(24-18-45)59(87)21-27-95-29-31-97-33-35-99-36-34-98-32-30-96-28-22-60(88)86-25-19-46(20-26-86)78-64(90)52-14-10-48(38-56(52)72)80-66-74-42-44(2)62(82-66)76-50-12-16-54(70)58(40-50)84-101(93,94)68(6,7)8/h9-16,37-42,45-46,83-84H,17-36H2,1-8H3,(H,77,89)(H,78,90)(H2,73,75,79,81)(H2,74,76,80,82)
InChIKeyVLYMRIROHVATMC-UHFFFAOYSA-N
MW1482.57 g/mol
LogP10.53
Rot. Bonds34

About 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[3-[2-[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]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-[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]ethoxy]propanoyl]piperidin-4-yl]-2-fluorobenzamide (PubChem CID 162394473) has the molecular formula C68H88Cl2F2N14O13S2 and a molecular weight of 1482.57 g/mol. Its IUPAC name is 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[3-[2-[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]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-[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]ethoxy]propanoyl]piperidin-4-yl]-2-fluorobenzamide
PubChem CID162394473
Molecular FormulaC68H88Cl2F2N14O13S2
Molecular Weight1482.57 g/mol
Exact Mass1480.54
IUPAC Name4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[3-[2-[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]ethoxy]propanoyl]piperidin-4-yl]-2-fluorobenzamide
SMILESCc1cnc(Nc2ccc(C(=O)NC3CCN(C(=O)CCOCCOCCOCCOCCOCCC(=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/C68H88Cl2F2N14O13S2/c1-43-41-73-65(81-61(43)75-49-11-15-53(69)57(39-49)83-100(91,92)67(3,4)5)79-47-9-13-51(55(71)37-47)63(89)77-45-17-23-85(24-18-45)59(87)21-27-95-29-31-97-33-35-99-36-34-98-32-30-96-28-22-60(88)86-25-19-46(20-26-86)78-64(90)52-14-10-48(38-56(52)72)80-66-74-42-44(2)62(82-66)76-50-12-16-54(70)58(40-50)84-101(93,94)68(6,7)8/h9-16,37-42,45-46,83-84H,17-36H2,1-8H3,(H,77,89)(H,78,90)(H2,73,75,79,81)(H2,74,76,80,82)
InChIKeyVLYMRIROHVATMC-UHFFFAOYSA-N
XLogP10.53
TPSA336.99 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds34
Heavy Atoms101
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001482.57
LogP ≤ 510.53
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

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-[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]ethoxy]propanoyl]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

Gxh-II-052
CID 163321846
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-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-[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]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-[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]ethoxy]propanoyl]piperidin-4-yl]-2-fluorobenzamide (CID 162394473) is 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[3-[2-[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]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-[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]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-[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]ethoxy]propanoyl]piperidin-4-yl]-2-fluorobenzamide is Cc1cnc(Nc2ccc(C(=O)NC3CCN(C(=O)CCOCCOCCOCCOCCOCCC(=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-[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]ethoxy]propanoyl]piperidin-4-yl]-2-fluorobenzamide?
The InChIKey is VLYMRIROHVATMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H88Cl2F2N14O13S2/c1-43-41-73-65(81-61(43)75-49-11-15-53(69)57(39-49)83-100(91,92)67(3,4)5)79-47-9-13-51(55(71)37-47)63(89)77-45-17-23-85(24-18-45)59(87)21-27-95-29-31-97-33-35-99-36-34-98-32-30-96-28-22-60(88)86-25-19-46(20-26-86)78-64(90)52-14-10-48(38-56(52)72)80-66-74-42-44(2)62(82-66)76-50-12-16-54(70)58(40-50)84-101(93,94)68(6,7)8/h9-16,37-42,45-46,83-84H,17-36H2,1-8H3,(H,77,89)(H,78,90)(H2,73,75,79,81)(H2,74,76,80,82).
What are the key properties of 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[3-[2-[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]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-[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]ethoxy]propanoyl]piperidin-4-yl]-2-fluorobenzamide has a molecular weight of 1482.57 g/mol, XLogP of 10.53, 34 rotatable bonds, 8 hydrogen bond donors, and 21 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-[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]ethoxy]propanoyl]piperidin-4-yl]-2-fluorobenzamide is sourced from PubChem (CID 162394473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).