4-[[4-[3-(tert-butylsulfonylmethyl)anilino]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-[1-[3-[[3-[[2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]methylsulfonyl]-3-methylbutyl]piperidin-4-yl]benzamide

C57H71F2N11O5S2 — CID 166847982

IUPAC4-[[4-[3-(tert-butylsulfonylmethyl)anilino]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-[1-[3-[[3-[[2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]methylsulfonyl]-3-methylbutyl]piperidin-4-yl]benzamide
SMILESCc1cnc(Nc2ccc(C(=O)NC3CCN(CCC(C)(C)S(=O)(=O)Cc4cccc(Nc5nc(Nc6ccc(C7CCN(C)CC7)c(F)c6)ncc5C)c4)CC3)c(F)c2)nc1Nc1cccc(CS(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C57H71F2N11O5S2/c1-37-34-61-55(68-51(37)62-43-13-9-11-39(29-43)35-76(72,73)56(3,4)5)66-46-16-18-48(50(59)32-46)53(71)64-42-21-26-70(27-22-42)28-23-57(6,7)77(74,75)36-40-12-10-14-44(30-40)63-52-38(2)33-60-54(67-52)65-45-15-17-47(49(58)31-45)41-19-24-69(8)25-20-41/h9-18,29-34,41-42H,19-28,35-36H2,1-8H3,(H,64,71)(H2,60,63,65,67)(H2,61,62,66,68)
InChIKeyUFBWSBWDOLAPRW-UHFFFAOYSA-N
MW1092.40 g/mol
LogP10.64
Rot. Bonds19

About 4-[[4-[3-(tert-butylsulfonylmethyl)anilino]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-[1-[3-[[3-[[2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]methylsulfonyl]-3-methylbutyl]piperidin-4-yl]benzamide

4-[[4-[3-(tert-butylsulfonylmethyl)anilino]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-[1-[3-[[3-[[2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]methylsulfonyl]-3-methylbutyl]piperidin-4-yl]benzamide (PubChem CID 166847982) has the molecular formula C57H71F2N11O5S2 and a molecular weight of 1092.40 g/mol. Its IUPAC name is 4-[[4-[3-(tert-butylsulfonylmethyl)anilino]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-[1-[3-[[3-[[2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]methylsulfonyl]-3-methylbutyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound Name4-[[4-[3-(tert-butylsulfonylmethyl)anilino]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-[1-[3-[[3-[[2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]methylsulfonyl]-3-methylbutyl]piperidin-4-yl]benzamide
PubChem CID166847982
Molecular FormulaC57H71F2N11O5S2
Molecular Weight1092.40 g/mol
Exact Mass1091.50
IUPAC Name4-[[4-[3-(tert-butylsulfonylmethyl)anilino]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-[1-[3-[[3-[[2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]methylsulfonyl]-3-methylbutyl]piperidin-4-yl]benzamide
SMILESCc1cnc(Nc2ccc(C(=O)NC3CCN(CCC(C)(C)S(=O)(=O)Cc4cccc(Nc5nc(Nc6ccc(C7CCN(C)CC7)c(F)c6)ncc5C)c4)CC3)c(F)c2)nc1Nc1cccc(CS(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C57H71F2N11O5S2/c1-37-34-61-55(68-51(37)62-43-13-9-11-39(29-43)35-76(72,73)56(3,4)5)66-46-16-18-48(50(59)32-46)53(71)64-42-21-26-70(27-22-42)28-23-57(6,7)77(74,75)36-40-12-10-14-44(30-40)63-52-38(2)33-60-54(67-52)65-45-15-17-47(49(58)31-45)41-19-24-69(8)25-20-41/h9-18,29-34,41-42H,19-28,35-36H2,1-8H3,(H,64,71)(H2,60,63,65,67)(H2,61,62,66,68)
InChIKeyUFBWSBWDOLAPRW-UHFFFAOYSA-N
XLogP10.64
TPSA203.54 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001092.40
LogP ≤ 510.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze 4-[[4-[3-(tert-butylsulfonylmethyl)anilino]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-[1-[3-[[3-[[2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]methylsulfonyl]-3-methylbutyl]piperidin-4-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-(tert-butylsulfonylmethyl)anilino]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-[1-[3-[[3-[[2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]methylsulfonyl]-3-methylbutyl]piperidin-4-yl]benzamide?
The IUPAC name of 4-[[4-[3-(tert-butylsulfonylmethyl)anilino]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-[1-[3-[[3-[[2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]methylsulfonyl]-3-methylbutyl]piperidin-4-yl]benzamide (CID 166847982) is 4-[[4-[3-(tert-butylsulfonylmethyl)anilino]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-[1-[3-[[3-[[2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]methylsulfonyl]-3-methylbutyl]piperidin-4-yl]benzamide.
What is the SMILES notation for 4-[[4-[3-(tert-butylsulfonylmethyl)anilino]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-[1-[3-[[3-[[2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]methylsulfonyl]-3-methylbutyl]piperidin-4-yl]benzamide?
The canonical SMILES for 4-[[4-[3-(tert-butylsulfonylmethyl)anilino]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-[1-[3-[[3-[[2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]methylsulfonyl]-3-methylbutyl]piperidin-4-yl]benzamide is Cc1cnc(Nc2ccc(C(=O)NC3CCN(CCC(C)(C)S(=O)(=O)Cc4cccc(Nc5nc(Nc6ccc(C7CCN(C)CC7)c(F)c6)ncc5C)c4)CC3)c(F)c2)nc1Nc1cccc(CS(=O)(=O)C(C)(C)C)c1.
What is the InChIKey of 4-[[4-[3-(tert-butylsulfonylmethyl)anilino]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-[1-[3-[[3-[[2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]methylsulfonyl]-3-methylbutyl]piperidin-4-yl]benzamide?
The InChIKey is UFBWSBWDOLAPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H71F2N11O5S2/c1-37-34-61-55(68-51(37)62-43-13-9-11-39(29-43)35-76(72,73)56(3,4)5)66-46-16-18-48(50(59)32-46)53(71)64-42-21-26-70(27-22-42)28-23-57(6,7)77(74,75)36-40-12-10-14-44(30-40)63-52-38(2)33-60-54(67-52)65-45-15-17-47(49(58)31-45)41-19-24-69(8)25-20-41/h9-18,29-34,41-42H,19-28,35-36H2,1-8H3,(H,64,71)(H2,60,63,65,67)(H2,61,62,66,68).
What are the key properties of 4-[[4-[3-(tert-butylsulfonylmethyl)anilino]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-[1-[3-[[3-[[2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]methylsulfonyl]-3-methylbutyl]piperidin-4-yl]benzamide?
4-[[4-[3-(tert-butylsulfonylmethyl)anilino]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-[1-[3-[[3-[[2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]methylsulfonyl]-3-methylbutyl]piperidin-4-yl]benzamide has a molecular weight of 1092.40 g/mol, XLogP of 10.64, 19 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-(tert-butylsulfonylmethyl)anilino]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-[1-[3-[[3-[[2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]methylsulfonyl]-3-methylbutyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 166847982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).