5-[3-[3,5-bis[methyl-(4-pyridin-2-ylphenyl)carbamoyl]phenyl]-2-(4-pyrimidin-2-ylphenyl)phenyl]-1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylphenyl)benzene-1,3-dicarboxamide

C80H60N10O4 — CID 139524614

IUPAC5-[3-[3,5-bis[methyl-(4-pyridin-2-ylphenyl)carbamoyl]phenyl]-2-(4-pyrimidin-2-ylphenyl)phenyl]-1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylphenyl)benzene-1,3-dicarboxamide
SMILESCN(C(=O)c1cc(C(=O)N(C)c2ccc(-c3ccccn3)cc2)cc(-c2cccc(-c3cc(C(=O)N(C)c4ccc(-c5ccccn5)cc4)cc(C(=O)N(C)c4ccc(-c5ccccn5)cc4)c3)c2-c2ccc(-c3ncccn3)cc2)c1)c1ccc(-c2ccccn2)cc1
InChIInChI=1S/C80H60N10O4/c1-87(65-33-25-53(26-34-65)71-17-5-9-41-81-71)77(91)61-47-59(48-62(51-61)78(92)88(2)66-35-27-54(28-36-66)72-18-6-10-42-82-72)69-15-13-16-70(75(69)57-21-23-58(24-22-57)76-85-45-14-46-86-76)60-49-63(79(93)89(3)67-37-29-55(30-38-67)73-19-7-11-43-83-73)52-64(50-60)80(94)90(4)68-39-31-56(32-40-68)74-20-8-12-44-84-74/h5-52H,1-4H3
InChIKeyGEAXOXDDSNFQCS-UHFFFAOYSA-N
MW1225.43 g/mol
LogP16.50
Rot. Bonds16

About 5-[3-[3,5-bis[methyl-(4-pyridin-2-ylphenyl)carbamoyl]phenyl]-2-(4-pyrimidin-2-ylphenyl)phenyl]-1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylphenyl)benzene-1,3-dicarboxamide

5-[3-[3,5-bis[methyl-(4-pyridin-2-ylphenyl)carbamoyl]phenyl]-2-(4-pyrimidin-2-ylphenyl)phenyl]-1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylphenyl)benzene-1,3-dicarboxamide (PubChem CID 139524614) has the molecular formula C80H60N10O4 and a molecular weight of 1225.43 g/mol. Its IUPAC name is 5-[3-[3,5-bis[methyl-(4-pyridin-2-ylphenyl)carbamoyl]phenyl]-2-(4-pyrimidin-2-ylphenyl)phenyl]-1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylphenyl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name5-[3-[3,5-bis[methyl-(4-pyridin-2-ylphenyl)carbamoyl]phenyl]-2-(4-pyrimidin-2-ylphenyl)phenyl]-1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylphenyl)benzene-1,3-dicarboxamide
PubChem CID139524614
Molecular FormulaC80H60N10O4
Molecular Weight1225.43 g/mol
Exact Mass1224.48
IUPAC Name5-[3-[3,5-bis[methyl-(4-pyridin-2-ylphenyl)carbamoyl]phenyl]-2-(4-pyrimidin-2-ylphenyl)phenyl]-1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylphenyl)benzene-1,3-dicarboxamide
SMILESCN(C(=O)c1cc(C(=O)N(C)c2ccc(-c3ccccn3)cc2)cc(-c2cccc(-c3cc(C(=O)N(C)c4ccc(-c5ccccn5)cc4)cc(C(=O)N(C)c4ccc(-c5ccccn5)cc4)c3)c2-c2ccc(-c3ncccn3)cc2)c1)c1ccc(-c2ccccn2)cc1
InChIInChI=1S/C80H60N10O4/c1-87(65-33-25-53(26-34-65)71-17-5-9-41-81-71)77(91)61-47-59(48-62(51-61)78(92)88(2)66-35-27-54(28-36-66)72-18-6-10-42-82-72)69-15-13-16-70(75(69)57-21-23-58(24-22-57)76-85-45-14-46-86-76)60-49-63(79(93)89(3)67-37-29-55(30-38-67)73-19-7-11-43-83-73)52-64(50-60)80(94)90(4)68-39-31-56(32-40-68)74-20-8-12-44-84-74/h5-52H,1-4H3
InChIKeyGEAXOXDDSNFQCS-UHFFFAOYSA-N
XLogP16.50
TPSA158.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001225.43
LogP ≤ 516.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 5-[3-[3,5-bis[methyl-(4-pyridin-2-ylphenyl)carbamoyl]phenyl]-2-(4-pyrimidin-2-ylphenyl)phenyl]-1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylphenyl)benzene-1,3-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[3,5-bis[methyl-(4-pyridin-2-ylphenyl)carbamoyl]phenyl]-2-(4-pyrimidin-2-ylphenyl)phenyl]-1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylphenyl)benzene-1,3-dicarboxamide?
The IUPAC name of 5-[3-[3,5-bis[methyl-(4-pyridin-2-ylphenyl)carbamoyl]phenyl]-2-(4-pyrimidin-2-ylphenyl)phenyl]-1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylphenyl)benzene-1,3-dicarboxamide (CID 139524614) is 5-[3-[3,5-bis[methyl-(4-pyridin-2-ylphenyl)carbamoyl]phenyl]-2-(4-pyrimidin-2-ylphenyl)phenyl]-1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylphenyl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 5-[3-[3,5-bis[methyl-(4-pyridin-2-ylphenyl)carbamoyl]phenyl]-2-(4-pyrimidin-2-ylphenyl)phenyl]-1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylphenyl)benzene-1,3-dicarboxamide?
The canonical SMILES for 5-[3-[3,5-bis[methyl-(4-pyridin-2-ylphenyl)carbamoyl]phenyl]-2-(4-pyrimidin-2-ylphenyl)phenyl]-1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylphenyl)benzene-1,3-dicarboxamide is CN(C(=O)c1cc(C(=O)N(C)c2ccc(-c3ccccn3)cc2)cc(-c2cccc(-c3cc(C(=O)N(C)c4ccc(-c5ccccn5)cc4)cc(C(=O)N(C)c4ccc(-c5ccccn5)cc4)c3)c2-c2ccc(-c3ncccn3)cc2)c1)c1ccc(-c2ccccn2)cc1.
What is the InChIKey of 5-[3-[3,5-bis[methyl-(4-pyridin-2-ylphenyl)carbamoyl]phenyl]-2-(4-pyrimidin-2-ylphenyl)phenyl]-1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylphenyl)benzene-1,3-dicarboxamide?
The InChIKey is GEAXOXDDSNFQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H60N10O4/c1-87(65-33-25-53(26-34-65)71-17-5-9-41-81-71)77(91)61-47-59(48-62(51-61)78(92)88(2)66-35-27-54(28-36-66)72-18-6-10-42-82-72)69-15-13-16-70(75(69)57-21-23-58(24-22-57)76-85-45-14-46-86-76)60-49-63(79(93)89(3)67-37-29-55(30-38-67)73-19-7-11-43-83-73)52-64(50-60)80(94)90(4)68-39-31-56(32-40-68)74-20-8-12-44-84-74/h5-52H,1-4H3.
What are the key properties of 5-[3-[3,5-bis[methyl-(4-pyridin-2-ylphenyl)carbamoyl]phenyl]-2-(4-pyrimidin-2-ylphenyl)phenyl]-1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylphenyl)benzene-1,3-dicarboxamide?
5-[3-[3,5-bis[methyl-(4-pyridin-2-ylphenyl)carbamoyl]phenyl]-2-(4-pyrimidin-2-ylphenyl)phenyl]-1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylphenyl)benzene-1,3-dicarboxamide has a molecular weight of 1225.43 g/mol, XLogP of 16.50, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3,5-bis[methyl-(4-pyridin-2-ylphenyl)carbamoyl]phenyl]-2-(4-pyrimidin-2-ylphenyl)phenyl]-1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylphenyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 139524614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).