2-[3-[2-(dimethylamino)ethyl-methylamino]-5-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]phenyl]-2-methylpropanenitrile

C31H38N8O — CID 58366353

IUPAC2-[3-[2-(dimethylamino)ethyl-methylamino]-5-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]phenyl]-2-methylpropanenitrile
SMILESCc1ccc(CC(=O)c2cc(N(C)CCN(C)C)cc(C(C)(C)C#N)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C31H38N8O/c1-21-9-10-23(13-29(21)39-19-28(34-35-39)27-18-33-38(8)22(27)2)14-30(40)24-15-25(31(3,4)20-32)17-26(16-24)37(7)12-11-36(5)6/h9-10,13,15-19H,11-12,14H2,1-8H3
InChIKeyCOCFVPHNWGGOAV-UHFFFAOYSA-N
MW538.70 g/mol
LogP4.51
Rot. Bonds10

About 2-[3-[2-(dimethylamino)ethyl-methylamino]-5-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]phenyl]-2-methylpropanenitrile

2-[3-[2-(dimethylamino)ethyl-methylamino]-5-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]phenyl]-2-methylpropanenitrile (PubChem CID 58366353) has the molecular formula C31H38N8O and a molecular weight of 538.70 g/mol. Its IUPAC name is 2-[3-[2-(dimethylamino)ethyl-methylamino]-5-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[3-[2-(dimethylamino)ethyl-methylamino]-5-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]phenyl]-2-methylpropanenitrile
PubChem CID58366353
Molecular FormulaC31H38N8O
Molecular Weight538.70 g/mol
Exact Mass538.32
IUPAC Name2-[3-[2-(dimethylamino)ethyl-methylamino]-5-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]phenyl]-2-methylpropanenitrile
SMILESCc1ccc(CC(=O)c2cc(N(C)CCN(C)C)cc(C(C)(C)C#N)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C31H38N8O/c1-21-9-10-23(13-29(21)39-19-28(34-35-39)27-18-33-38(8)22(27)2)14-30(40)24-15-25(31(3,4)20-32)17-26(16-24)37(7)12-11-36(5)6/h9-10,13,15-19H,11-12,14H2,1-8H3
InChIKeyCOCFVPHNWGGOAV-UHFFFAOYSA-N
XLogP4.51
TPSA95.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.70
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(dimethylamino)ethyl-methylamino]-5-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]phenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[3-[2-(dimethylamino)ethyl-methylamino]-5-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]phenyl]-2-methylpropanenitrile (CID 58366353) is 2-[3-[2-(dimethylamino)ethyl-methylamino]-5-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]phenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[3-[2-(dimethylamino)ethyl-methylamino]-5-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]phenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[3-[2-(dimethylamino)ethyl-methylamino]-5-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]phenyl]-2-methylpropanenitrile is Cc1ccc(CC(=O)c2cc(N(C)CCN(C)C)cc(C(C)(C)C#N)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.
What is the InChIKey of 2-[3-[2-(dimethylamino)ethyl-methylamino]-5-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]phenyl]-2-methylpropanenitrile?
The InChIKey is COCFVPHNWGGOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N8O/c1-21-9-10-23(13-29(21)39-19-28(34-35-39)27-18-33-38(8)22(27)2)14-30(40)24-15-25(31(3,4)20-32)17-26(16-24)37(7)12-11-36(5)6/h9-10,13,15-19H,11-12,14H2,1-8H3.
What are the key properties of 2-[3-[2-(dimethylamino)ethyl-methylamino]-5-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]phenyl]-2-methylpropanenitrile?
2-[3-[2-(dimethylamino)ethyl-methylamino]-5-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]phenyl]-2-methylpropanenitrile has a molecular weight of 538.70 g/mol, XLogP of 4.51, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(dimethylamino)ethyl-methylamino]-5-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 58366353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).