4-[[4-[4-(dimethylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]-1,4-diazepan-1-yl]methyl]benzonitrile

C21H29N7 — CID 133432654

IUPAC4-[[4-[4-(dimethylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESCC(C)c1nc(N(C)C)nc(N2CCCN(Cc3ccc(C#N)cc3)CC2)n1
InChIInChI=1S/C21H29N7/c1-16(2)19-23-20(26(3)4)25-21(24-19)28-11-5-10-27(12-13-28)15-18-8-6-17(14-22)7-9-18/h6-9,16H,5,10-13,15H2,1-4H3
InChIKeyXXBCBANOKPWWEP-UHFFFAOYSA-N
MW379.51 g/mol
LogP2.64
Rot. Bonds5

About 4-[[4-[4-(dimethylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]-1,4-diazepan-1-yl]methyl]benzonitrile

4-[[4-[4-(dimethylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]-1,4-diazepan-1-yl]methyl]benzonitrile (PubChem CID 133432654) has the molecular formula C21H29N7 and a molecular weight of 379.51 g/mol. Its IUPAC name is 4-[[4-[4-(dimethylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]-1,4-diazepan-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[4-(dimethylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]-1,4-diazepan-1-yl]methyl]benzonitrile
PubChem CID133432654
Molecular FormulaC21H29N7
Molecular Weight379.51 g/mol
Exact Mass379.25
IUPAC Name4-[[4-[4-(dimethylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESCC(C)c1nc(N(C)C)nc(N2CCCN(Cc3ccc(C#N)cc3)CC2)n1
InChIInChI=1S/C21H29N7/c1-16(2)19-23-20(26(3)4)25-21(24-19)28-11-5-10-27(12-13-28)15-18-8-6-17(14-22)7-9-18/h6-9,16H,5,10-13,15H2,1-4H3
InChIKeyXXBCBANOKPWWEP-UHFFFAOYSA-N
XLogP2.64
TPSA72.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[[4-[4-(dimethylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]-1,4-diazepan-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

4-[[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methyl]benzonitrile
CID 43048630
4-[[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 133290411
4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzonitrile
CID 43400997
2-[4-[4-(dimethylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-N-phenylacetamide
CID 133433238
4-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31118938
4-[[4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]benzonitrile
CID 134787721
4-[[4-(2-methylsulfanylpropanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 56812769
2-[4-[4-(dimethylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 133416214
4-[[4-[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]piperazin-1-yl]methyl]benzonitrile
CID 55525037
1-(4,6-dimethylpyrimidin-2-yl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane
CID 78845397
4-[[4-(2-amino-6-chloropyrimidin-4-yl)piperazin-1-yl]methyl]benzonitrile
CID 31537774
4-[[4-(1-tert-butyl-5-propan-2-ylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 47048049

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(dimethylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[4-(dimethylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]-1,4-diazepan-1-yl]methyl]benzonitrile (CID 133432654) is 4-[[4-[4-(dimethylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]-1,4-diazepan-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[4-(dimethylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[4-(dimethylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]-1,4-diazepan-1-yl]methyl]benzonitrile is CC(C)c1nc(N(C)C)nc(N2CCCN(Cc3ccc(C#N)cc3)CC2)n1.
What is the InChIKey of 4-[[4-[4-(dimethylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The InChIKey is XXBCBANOKPWWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7/c1-16(2)19-23-20(26(3)4)25-21(24-19)28-11-5-10-27(12-13-28)15-18-8-6-17(14-22)7-9-18/h6-9,16H,5,10-13,15H2,1-4H3.
What are the key properties of 4-[[4-[4-(dimethylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]-1,4-diazepan-1-yl]methyl]benzonitrile?
4-[[4-[4-(dimethylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]-1,4-diazepan-1-yl]methyl]benzonitrile has a molecular weight of 379.51 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(dimethylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]-1,4-diazepan-1-yl]methyl]benzonitrile is sourced from PubChem (CID 133432654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).