5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(pyrimidin-4-ylmethylamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-N-(pyrimidin-4-ylmethyl)benzamide

C54H44Cl2N10O5 — CID 134299044

IUPAC5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(pyrimidin-4-ylmethylamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-N-(pyrimidin-4-ylmethyl)benzamide
SMILESCc1c(COc2cc(OCc3cncc(C#N)c3)c(CNCc3ccncn3)cc2Cl)cccc1-c1cccc(COc2cc(OCc3cncc(C#N)c3)c(C(=O)NCc3ccncn3)cc2Cl)c1C
InChIInChI=1S/C54H44Cl2N10O5/c1-34-40(30-70-52-17-50(68-28-38-13-36(19-57)21-61-23-38)42(15-48(52)55)25-63-26-43-9-11-59-32-65-43)5-3-7-45(34)46-8-4-6-41(35(46)2)31-71-53-18-51(69-29-39-14-37(20-58)22-62-24-39)47(16-49(53)56)54(67)64-27-44-10-12-60-33-66-44/h3-18,21-24,32-33,63H,25-31H2,1-2H3,(H,64,67)
InChIKeyBEIUHBDBVXIJBG-UHFFFAOYSA-N
MW983.92 g/mol
LogP9.93
Rot. Bonds20

About 5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(pyrimidin-4-ylmethylamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-N-(pyrimidin-4-ylmethyl)benzamide

5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(pyrimidin-4-ylmethylamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-N-(pyrimidin-4-ylmethyl)benzamide (PubChem CID 134299044) has the molecular formula C54H44Cl2N10O5 and a molecular weight of 983.92 g/mol. Its IUPAC name is 5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(pyrimidin-4-ylmethylamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-N-(pyrimidin-4-ylmethyl)benzamide.

Molecular Properties

Compound Name5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(pyrimidin-4-ylmethylamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-N-(pyrimidin-4-ylmethyl)benzamide
PubChem CID134299044
Molecular FormulaC54H44Cl2N10O5
Molecular Weight983.92 g/mol
Exact Mass982.29
IUPAC Name5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(pyrimidin-4-ylmethylamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-N-(pyrimidin-4-ylmethyl)benzamide
SMILESCc1c(COc2cc(OCc3cncc(C#N)c3)c(CNCc3ccncn3)cc2Cl)cccc1-c1cccc(COc2cc(OCc3cncc(C#N)c3)c(C(=O)NCc3ccncn3)cc2Cl)c1C
InChIInChI=1S/C54H44Cl2N10O5/c1-34-40(30-70-52-17-50(68-28-38-13-36(19-57)21-61-23-38)42(15-48(52)55)25-63-26-43-9-11-59-32-65-43)5-3-7-45(34)46-8-4-6-41(35(46)2)31-71-53-18-51(69-29-39-14-37(20-58)22-62-24-39)47(16-49(53)56)54(67)64-27-44-10-12-60-33-66-44/h3-18,21-24,32-33,63H,25-31H2,1-2H3,(H,64,67)
InChIKeyBEIUHBDBVXIJBG-UHFFFAOYSA-N
XLogP9.93
TPSA202.97 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500983.92
LogP ≤ 59.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(pyrimidin-4-ylmethylamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-N-(pyrimidin-4-ylmethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(pyrimidin-4-ylmethylamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-N-(pyrimidin-4-ylmethyl)benzamide?
The IUPAC name of 5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(pyrimidin-4-ylmethylamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-N-(pyrimidin-4-ylmethyl)benzamide (CID 134299044) is 5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(pyrimidin-4-ylmethylamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-N-(pyrimidin-4-ylmethyl)benzamide.
What is the SMILES notation for 5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(pyrimidin-4-ylmethylamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-N-(pyrimidin-4-ylmethyl)benzamide?
The canonical SMILES for 5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(pyrimidin-4-ylmethylamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-N-(pyrimidin-4-ylmethyl)benzamide is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNCc3ccncn3)cc2Cl)cccc1-c1cccc(COc2cc(OCc3cncc(C#N)c3)c(C(=O)NCc3ccncn3)cc2Cl)c1C.
What is the InChIKey of 5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(pyrimidin-4-ylmethylamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-N-(pyrimidin-4-ylmethyl)benzamide?
The InChIKey is BEIUHBDBVXIJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H44Cl2N10O5/c1-34-40(30-70-52-17-50(68-28-38-13-36(19-57)21-61-23-38)42(15-48(52)55)25-63-26-43-9-11-59-32-65-43)5-3-7-45(34)46-8-4-6-41(35(46)2)31-71-53-18-51(69-29-39-14-37(20-58)22-62-24-39)47(16-49(53)56)54(67)64-27-44-10-12-60-33-66-44/h3-18,21-24,32-33,63H,25-31H2,1-2H3,(H,64,67).
What are the key properties of 5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(pyrimidin-4-ylmethylamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-N-(pyrimidin-4-ylmethyl)benzamide?
5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(pyrimidin-4-ylmethylamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-N-(pyrimidin-4-ylmethyl)benzamide has a molecular weight of 983.92 g/mol, XLogP of 9.93, 20 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(pyrimidin-4-ylmethylamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-N-(pyrimidin-4-ylmethyl)benzamide is sourced from PubChem (CID 134299044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).