2-[4-(4-amino-6-tert-butyl-1,3,5-triazin-2-yl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile

C18H24N8 — CID 167804903

IUPAC2-[4-(4-amino-6-tert-butyl-1,3,5-triazin-2-yl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
SMILESCC(C)(C)c1nc(N)nc(N2CCCN(c3ncccc3C#N)CC2)n1
InChIInChI=1S/C18H24N8/c1-18(2,3)15-22-16(20)24-17(23-15)26-9-5-8-25(10-11-26)14-13(12-19)6-4-7-21-14/h4,6-7H,5,8-11H2,1-3H3,(H2,20,22,23,24)
InChIKeyDUIBQQRXPOIOGD-UHFFFAOYSA-N
MW352.45 g/mol
LogP1.73
Rot. Bonds2

About 2-[4-(4-amino-6-tert-butyl-1,3,5-triazin-2-yl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile

2-[4-(4-amino-6-tert-butyl-1,3,5-triazin-2-yl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile (PubChem CID 167804903) has the molecular formula C18H24N8 and a molecular weight of 352.45 g/mol. Its IUPAC name is 2-[4-(4-amino-6-tert-butyl-1,3,5-triazin-2-yl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(4-amino-6-tert-butyl-1,3,5-triazin-2-yl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
PubChem CID167804903
Molecular FormulaC18H24N8
Molecular Weight352.45 g/mol
Exact Mass352.21
IUPAC Name2-[4-(4-amino-6-tert-butyl-1,3,5-triazin-2-yl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
SMILESCC(C)(C)c1nc(N)nc(N2CCCN(c3ncccc3C#N)CC2)n1
InChIInChI=1S/C18H24N8/c1-18(2,3)15-22-16(20)24-17(23-15)26-9-5-8-25(10-11-26)14-13(12-19)6-4-7-21-14/h4,6-7H,5,8-11H2,1-3H3,(H2,20,22,23,24)
InChIKeyDUIBQQRXPOIOGD-UHFFFAOYSA-N
XLogP1.73
TPSA107.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]pyridine-3-carbonitrile
CID 78845359
2-thiomorpholin-4-ylpyridine-3-carbonitrile
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2-[4-(6-tert-butylpyrimidin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile
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2-(4-methylazepan-1-yl)pyridine-3-carbonitrile
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2-(4,4-dimethylazepan-1-yl)pyridine-3-carbonitrile
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2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]pyridine-3-carbonitrile
CID 26440336
2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 47541076
2-[3-(methoxymethyl)piperidin-1-yl]pyridine-3-carbonitrile
CID 113235312
2-(4-aminopiperidin-1-yl)pyridine-3-carbonitrile;trihydrochloride
CID 163329752
2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]pyridine-3-carbonitrile
CID 71873772
2-[4-(3-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 58989779
tert-butyl 2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]propanoate
CID 122141420

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-amino-6-tert-butyl-1,3,5-triazin-2-yl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-(4-amino-6-tert-butyl-1,3,5-triazin-2-yl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile (CID 167804903) is 2-[4-(4-amino-6-tert-butyl-1,3,5-triazin-2-yl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-(4-amino-6-tert-butyl-1,3,5-triazin-2-yl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-(4-amino-6-tert-butyl-1,3,5-triazin-2-yl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile is CC(C)(C)c1nc(N)nc(N2CCCN(c3ncccc3C#N)CC2)n1.
What is the InChIKey of 2-[4-(4-amino-6-tert-butyl-1,3,5-triazin-2-yl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
The InChIKey is DUIBQQRXPOIOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N8/c1-18(2,3)15-22-16(20)24-17(23-15)26-9-5-8-25(10-11-26)14-13(12-19)6-4-7-21-14/h4,6-7H,5,8-11H2,1-3H3,(H2,20,22,23,24).
What are the key properties of 2-[4-(4-amino-6-tert-butyl-1,3,5-triazin-2-yl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
2-[4-(4-amino-6-tert-butyl-1,3,5-triazin-2-yl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile has a molecular weight of 352.45 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-amino-6-tert-butyl-1,3,5-triazin-2-yl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 167804903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).