2-[[ethyl(propyl)amino]methyl]-3-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]benzonitrile

C29H31N9 — CID 126737065

IUPAC2-[[ethyl(propyl)amino]methyl]-3-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]benzonitrile
SMILESCCCN(CC)Cc1c(C#N)cccc1NCc1nc(-c2ccc3ncnn3c2)c(-c2cccc(C)n2)[nH]1
InChIInChI=1S/C29H31N9/c1-4-14-37(5-2)18-23-21(15-30)9-7-10-24(23)31-16-26-35-28(22-12-13-27-32-19-33-38(27)17-22)29(36-26)25-11-6-8-20(3)34-25/h6-13,17,19,31H,4-5,14,16,18H2,1-3H3,(H,35,36)
InChIKeyDKHQRHUDDSMWPD-UHFFFAOYSA-N
MW505.63 g/mol
LogP5.21
Rot. Bonds10

About 2-[[ethyl(propyl)amino]methyl]-3-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]benzonitrile

2-[[ethyl(propyl)amino]methyl]-3-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]benzonitrile (PubChem CID 126737065) has the molecular formula C29H31N9 and a molecular weight of 505.63 g/mol. Its IUPAC name is 2-[[ethyl(propyl)amino]methyl]-3-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]benzonitrile.

Molecular Properties

Compound Name2-[[ethyl(propyl)amino]methyl]-3-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]benzonitrile
PubChem CID126737065
Molecular FormulaC29H31N9
Molecular Weight505.63 g/mol
Exact Mass505.27
IUPAC Name2-[[ethyl(propyl)amino]methyl]-3-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]benzonitrile
SMILESCCCN(CC)Cc1c(C#N)cccc1NCc1nc(-c2ccc3ncnn3c2)c(-c2cccc(C)n2)[nH]1
InChIInChI=1S/C29H31N9/c1-4-14-37(5-2)18-23-21(15-30)9-7-10-24(23)31-16-26-35-28(22-12-13-27-32-19-33-38(27)17-22)29(36-26)25-11-6-8-20(3)34-25/h6-13,17,19,31H,4-5,14,16,18H2,1-3H3,(H,35,36)
InChIKeyDKHQRHUDDSMWPD-UHFFFAOYSA-N
XLogP5.21
TPSA110.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.63
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[ethyl(propyl)amino]methyl]-3-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[ethyl(propyl)amino]methyl]-3-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]benzonitrile?
The IUPAC name of 2-[[ethyl(propyl)amino]methyl]-3-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]benzonitrile (CID 126737065) is 2-[[ethyl(propyl)amino]methyl]-3-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]benzonitrile.
What is the SMILES notation for 2-[[ethyl(propyl)amino]methyl]-3-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]benzonitrile?
The canonical SMILES for 2-[[ethyl(propyl)amino]methyl]-3-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]benzonitrile is CCCN(CC)Cc1c(C#N)cccc1NCc1nc(-c2ccc3ncnn3c2)c(-c2cccc(C)n2)[nH]1.
What is the InChIKey of 2-[[ethyl(propyl)amino]methyl]-3-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]benzonitrile?
The InChIKey is DKHQRHUDDSMWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N9/c1-4-14-37(5-2)18-23-21(15-30)9-7-10-24(23)31-16-26-35-28(22-12-13-27-32-19-33-38(27)17-22)29(36-26)25-11-6-8-20(3)34-25/h6-13,17,19,31H,4-5,14,16,18H2,1-3H3,(H,35,36).
What are the key properties of 2-[[ethyl(propyl)amino]methyl]-3-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]benzonitrile?
2-[[ethyl(propyl)amino]methyl]-3-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]benzonitrile has a molecular weight of 505.63 g/mol, XLogP of 5.21, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethyl(propyl)amino]methyl]-3-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]benzonitrile is sourced from PubChem (CID 126737065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).