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

C60H72Cl2F2N14O10S2 — CID 164946925

IUPAC4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[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]acetyl]piperidin-4-yl]-2-fluorobenzamide
SMILESCc1cnc(Nc2ccc(C(=O)NC3CCN(C(=O)COCCOCC(=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/C60H72Cl2F2N14O10S2/c1-35-31-65-57(73-53(35)67-41-11-15-45(61)49(29-41)75-89(83,84)59(3,4)5)71-39-9-13-43(47(63)27-39)55(81)69-37-17-21-77(22-18-37)51(79)33-87-25-26-88-34-52(80)78-23-19-38(20-24-78)70-56(82)44-14-10-40(28-48(44)64)72-58-66-32-36(2)54(74-58)68-42-12-16-46(62)50(30-42)76-90(85,86)60(6,7)8/h9-16,27-32,37-38,75-76H,17-26,33-34H2,1-8H3,(H,69,81)(H,70,82)(H2,65,67,71,73)(H2,66,68,72,74)
InChIKeyYTJRGAPMTDBXIK-UHFFFAOYSA-N
MW1322.36 g/mol
LogP9.70
Rot. Bonds23

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

4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[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]acetyl]piperidin-4-yl]-2-fluorobenzamide (PubChem CID 164946925) has the molecular formula C60H72Cl2F2N14O10S2 and a molecular weight of 1322.36 g/mol. Its IUPAC name is 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[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]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-[4-[[4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-2-fluorobenzoyl]amino]piperidin-1-yl]-2-oxoethoxy]ethoxy]acetyl]piperidin-4-yl]-2-fluorobenzamide
PubChem CID164946925
Molecular FormulaC60H72Cl2F2N14O10S2
Molecular Weight1322.36 g/mol
Exact Mass1320.43
IUPAC Name4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[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]acetyl]piperidin-4-yl]-2-fluorobenzamide
SMILESCc1cnc(Nc2ccc(C(=O)NC3CCN(C(=O)COCCOCC(=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/C60H72Cl2F2N14O10S2/c1-35-31-65-57(73-53(35)67-41-11-15-45(61)49(29-41)75-89(83,84)59(3,4)5)71-39-9-13-43(47(63)27-39)55(81)69-37-17-21-77(22-18-37)51(79)33-87-25-26-88-34-52(80)78-23-19-38(20-24-78)70-56(82)44-14-10-40(28-48(44)64)72-58-66-32-36(2)54(74-58)68-42-12-16-46(62)50(30-42)76-90(85,86)60(6,7)8/h9-16,27-32,37-38,75-76H,17-26,33-34H2,1-8H3,(H,69,81)(H,70,82)(H2,65,67,71,73)(H2,66,68,72,74)
InChIKeyYTJRGAPMTDBXIK-UHFFFAOYSA-N
XLogP9.70
TPSA309.30 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds23
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001322.36
LogP ≤ 59.70
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

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-[4-[[4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-2-fluorobenzoyl]amino]piperidin-1-yl]-2-oxoethoxy]ethoxy]acetyl]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-{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
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-[4-[[4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-2-fluorobenzoyl]amino]piperidin-1-yl]-2-oxoethoxy]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-[4-[[4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-2-fluorobenzoyl]amino]piperidin-1-yl]-2-oxoethoxy]ethoxy]acetyl]piperidin-4-yl]-2-fluorobenzamide (CID 164946925) is 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[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]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-[4-[[4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-2-fluorobenzoyl]amino]piperidin-1-yl]-2-oxoethoxy]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-[4-[[4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-2-fluorobenzoyl]amino]piperidin-1-yl]-2-oxoethoxy]ethoxy]acetyl]piperidin-4-yl]-2-fluorobenzamide is Cc1cnc(Nc2ccc(C(=O)NC3CCN(C(=O)COCCOCC(=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-[4-[[4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-2-fluorobenzoyl]amino]piperidin-1-yl]-2-oxoethoxy]ethoxy]acetyl]piperidin-4-yl]-2-fluorobenzamide?
The InChIKey is YTJRGAPMTDBXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H72Cl2F2N14O10S2/c1-35-31-65-57(73-53(35)67-41-11-15-45(61)49(29-41)75-89(83,84)59(3,4)5)71-39-9-13-43(47(63)27-39)55(81)69-37-17-21-77(22-18-37)51(79)33-87-25-26-88-34-52(80)78-23-19-38(20-24-78)70-56(82)44-14-10-40(28-48(44)64)72-58-66-32-36(2)54(74-58)68-42-12-16-46(62)50(30-42)76-90(85,86)60(6,7)8/h9-16,27-32,37-38,75-76H,17-26,33-34H2,1-8H3,(H,69,81)(H,70,82)(H2,65,67,71,73)(H2,66,68,72,74).
What are the key properties of 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[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]acetyl]piperidin-4-yl]-2-fluorobenzamide?
4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[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]acetyl]piperidin-4-yl]-2-fluorobenzamide has a molecular weight of 1322.36 g/mol, XLogP of 9.70, 23 rotatable bonds, 8 hydrogen bond donors, and 18 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-[4-[[4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-2-fluorobenzoyl]amino]piperidin-1-yl]-2-oxoethoxy]ethoxy]acetyl]piperidin-4-yl]-2-fluorobenzamide is sourced from PubChem (CID 164946925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).