4-[2-amino-6-(azepan-1-yl)pyrimidin-4-yl]-2-fluorobenzonitrile

C17H18FN5 — CID 58504496

IUPAC4-[2-amino-6-(azepan-1-yl)pyrimidin-4-yl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2cc(N3CCCCCC3)nc(N)n2)cc1F
InChIInChI=1S/C17H18FN5/c18-14-9-12(5-6-13(14)11-19)15-10-16(22-17(20)21-15)23-7-3-1-2-4-8-23/h5-6,9-10H,1-4,7-8H2,(H2,20,21,22)
InChIKeyWLTPAPLKHUQFBF-UHFFFAOYSA-N
MW311.36 g/mol
LogP3.12
Rot. Bonds2

About 4-[2-amino-6-(azepan-1-yl)pyrimidin-4-yl]-2-fluorobenzonitrile

4-[2-amino-6-(azepan-1-yl)pyrimidin-4-yl]-2-fluorobenzonitrile (PubChem CID 58504496) has the molecular formula C17H18FN5 and a molecular weight of 311.36 g/mol. Its IUPAC name is 4-[2-amino-6-(azepan-1-yl)pyrimidin-4-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-amino-6-(azepan-1-yl)pyrimidin-4-yl]-2-fluorobenzonitrile
PubChem CID58504496
Molecular FormulaC17H18FN5
Molecular Weight311.36 g/mol
Exact Mass311.15
IUPAC Name4-[2-amino-6-(azepan-1-yl)pyrimidin-4-yl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2cc(N3CCCCCC3)nc(N)n2)cc1F
InChIInChI=1S/C17H18FN5/c18-14-9-12(5-6-13(14)11-19)15-10-16(22-17(20)21-15)23-7-3-1-2-4-8-23/h5-6,9-10H,1-4,7-8H2,(H2,20,21,22)
InChIKeyWLTPAPLKHUQFBF-UHFFFAOYSA-N
XLogP3.12
TPSA78.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-6-(azepan-1-yl)pyrimidin-4-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-amino-6-(azepan-1-yl)pyrimidin-4-yl]-2-fluorobenzonitrile (CID 58504496) is 4-[2-amino-6-(azepan-1-yl)pyrimidin-4-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-amino-6-(azepan-1-yl)pyrimidin-4-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-amino-6-(azepan-1-yl)pyrimidin-4-yl]-2-fluorobenzonitrile is N#Cc1ccc(-c2cc(N3CCCCCC3)nc(N)n2)cc1F.
What is the InChIKey of 4-[2-amino-6-(azepan-1-yl)pyrimidin-4-yl]-2-fluorobenzonitrile?
The InChIKey is WLTPAPLKHUQFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5/c18-14-9-12(5-6-13(14)11-19)15-10-16(22-17(20)21-15)23-7-3-1-2-4-8-23/h5-6,9-10H,1-4,7-8H2,(H2,20,21,22).
What are the key properties of 4-[2-amino-6-(azepan-1-yl)pyrimidin-4-yl]-2-fluorobenzonitrile?
4-[2-amino-6-(azepan-1-yl)pyrimidin-4-yl]-2-fluorobenzonitrile has a molecular weight of 311.36 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-6-(azepan-1-yl)pyrimidin-4-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 58504496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).