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

C64H82ClF2N15O11S2 — CID 163321848

IUPAC4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[3-[2-[2-[2-[[3-(tert-butylsulfonylamino)-5-[[2-[3-fluoro-4-(piperidin-4-ylcarbamoyl)anilino]-5-methylpyrimidin-4-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-2-fluorobenzamide
SMILESCc1cnc(Nc2ccc(C(=O)NC3CCNCC3)c(F)c2)nc1Nc1cc(NS(=O)(=O)C(C)(C)C)cc(C(=O)NCCOCCOCCOCCC(=O)N2CCC(NC(=O)c3ccc(Nc4ncc(C)c(Nc5ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c5)n4)cc3F)CC2)c1
InChIInChI=1S/C64H82ClF2N15O11S2/c1-39-37-70-61(78-56(39)72-46-11-14-51(65)54(36-46)81-95(89,90)64(6,7)8)76-44-10-13-50(53(67)35-44)60(86)75-43-17-23-82(24-18-43)55(83)19-25-91-27-29-93-30-28-92-26-22-69-58(84)41-31-47(33-48(32-41)80-94(87,88)63(3,4)5)73-57-40(2)38-71-62(79-57)77-45-9-12-49(52(66)34-45)59(85)74-42-15-20-68-21-16-42/h9-14,31-38,42-43,68,80-81H,15-30H2,1-8H3,(H,69,84)(H,74,85)(H,75,86)(H2,70,72,76,78)(H2,71,73,77,79)
InChIKeyDPQKUYBPPCXREN-UHFFFAOYSA-N
MW1375.04 g/mol
LogP8.94
Rot. Bonds29

About 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[3-[2-[2-[2-[[3-(tert-butylsulfonylamino)-5-[[2-[3-fluoro-4-(piperidin-4-ylcarbamoyl)anilino]-5-methylpyrimidin-4-yl]amino]benzoyl]amino]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-(tert-butylsulfonylamino)-5-[[2-[3-fluoro-4-(piperidin-4-ylcarbamoyl)anilino]-5-methylpyrimidin-4-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-2-fluorobenzamide (PubChem CID 163321848) has the molecular formula C64H82ClF2N15O11S2 and a molecular weight of 1375.04 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-(tert-butylsulfonylamino)-5-[[2-[3-fluoro-4-(piperidin-4-ylcarbamoyl)anilino]-5-methylpyrimidin-4-yl]amino]benzoyl]amino]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-(tert-butylsulfonylamino)-5-[[2-[3-fluoro-4-(piperidin-4-ylcarbamoyl)anilino]-5-methylpyrimidin-4-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-2-fluorobenzamide
PubChem CID163321848
Molecular FormulaC64H82ClF2N15O11S2
Molecular Weight1375.04 g/mol
Exact Mass1373.54
IUPAC Name4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[3-[2-[2-[2-[[3-(tert-butylsulfonylamino)-5-[[2-[3-fluoro-4-(piperidin-4-ylcarbamoyl)anilino]-5-methylpyrimidin-4-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-2-fluorobenzamide
SMILESCc1cnc(Nc2ccc(C(=O)NC3CCNCC3)c(F)c2)nc1Nc1cc(NS(=O)(=O)C(C)(C)C)cc(C(=O)NCCOCCOCCOCCC(=O)N2CCC(NC(=O)c3ccc(Nc4ncc(C)c(Nc5ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c5)n4)cc3F)CC2)c1
InChIInChI=1S/C64H82ClF2N15O11S2/c1-39-37-70-61(78-56(39)72-46-11-14-51(65)54(36-46)81-95(89,90)64(6,7)8)76-44-10-13-50(53(67)35-44)60(86)75-43-17-23-82(24-18-43)55(83)19-25-91-27-29-93-30-28-92-26-22-69-58(84)41-31-47(33-48(32-41)80-94(87,88)63(3,4)5)73-57-40(2)38-71-62(79-57)77-45-9-12-49(52(66)34-45)59(85)74-42-15-20-68-21-16-42/h9-14,31-38,42-43,68,80-81H,15-30H2,1-8H3,(H,69,84)(H,74,85)(H,75,86)(H2,70,72,76,78)(H2,71,73,77,79)
InChIKeyDPQKUYBPPCXREN-UHFFFAOYSA-N
XLogP8.94
TPSA339.35 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds29
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001375.04
LogP ≤ 58.94
H-Bond Donors ≤ 510
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-(tert-butylsulfonylamino)-5-[[2-[3-fluoro-4-(piperidin-4-ylcarbamoyl)anilino]-5-methylpyrimidin-4-yl]amino]benzoyl]amino]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
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-[[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-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-methylpropoxy]-3-methylbutyl]piperidin-4-yl]-2-fluorobenzamide
CID 164588078
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

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-(tert-butylsulfonylamino)-5-[[2-[3-fluoro-4-(piperidin-4-ylcarbamoyl)anilino]-5-methylpyrimidin-4-yl]amino]benzoyl]amino]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-(tert-butylsulfonylamino)-5-[[2-[3-fluoro-4-(piperidin-4-ylcarbamoyl)anilino]-5-methylpyrimidin-4-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-2-fluorobenzamide (CID 163321848) is 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[3-[2-[2-[2-[[3-(tert-butylsulfonylamino)-5-[[2-[3-fluoro-4-(piperidin-4-ylcarbamoyl)anilino]-5-methylpyrimidin-4-yl]amino]benzoyl]amino]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-(tert-butylsulfonylamino)-5-[[2-[3-fluoro-4-(piperidin-4-ylcarbamoyl)anilino]-5-methylpyrimidin-4-yl]amino]benzoyl]amino]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-(tert-butylsulfonylamino)-5-[[2-[3-fluoro-4-(piperidin-4-ylcarbamoyl)anilino]-5-methylpyrimidin-4-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-2-fluorobenzamide is Cc1cnc(Nc2ccc(C(=O)NC3CCNCC3)c(F)c2)nc1Nc1cc(NS(=O)(=O)C(C)(C)C)cc(C(=O)NCCOCCOCCOCCC(=O)N2CCC(NC(=O)c3ccc(Nc4ncc(C)c(Nc5ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c5)n4)cc3F)CC2)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-(tert-butylsulfonylamino)-5-[[2-[3-fluoro-4-(piperidin-4-ylcarbamoyl)anilino]-5-methylpyrimidin-4-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-2-fluorobenzamide?
The InChIKey is DPQKUYBPPCXREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H82ClF2N15O11S2/c1-39-37-70-61(78-56(39)72-46-11-14-51(65)54(36-46)81-95(89,90)64(6,7)8)76-44-10-13-50(53(67)35-44)60(86)75-43-17-23-82(24-18-43)55(83)19-25-91-27-29-93-30-28-92-26-22-69-58(84)41-31-47(33-48(32-41)80-94(87,88)63(3,4)5)73-57-40(2)38-71-62(79-57)77-45-9-12-49(52(66)34-45)59(85)74-42-15-20-68-21-16-42/h9-14,31-38,42-43,68,80-81H,15-30H2,1-8H3,(H,69,84)(H,74,85)(H,75,86)(H2,70,72,76,78)(H2,71,73,77,79).
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-(tert-butylsulfonylamino)-5-[[2-[3-fluoro-4-(piperidin-4-ylcarbamoyl)anilino]-5-methylpyrimidin-4-yl]amino]benzoyl]amino]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-(tert-butylsulfonylamino)-5-[[2-[3-fluoro-4-(piperidin-4-ylcarbamoyl)anilino]-5-methylpyrimidin-4-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-2-fluorobenzamide has a molecular weight of 1375.04 g/mol, XLogP of 8.94, 29 rotatable bonds, 10 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-(tert-butylsulfonylamino)-5-[[2-[3-fluoro-4-(piperidin-4-ylcarbamoyl)anilino]-5-methylpyrimidin-4-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-2-fluorobenzamide is sourced from PubChem (CID 163321848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).