1-[(4S)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propan-1-one

C17H25N7O — CID 124968323

IUPAC1-[(4S)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESCC(C)(C(=O)N1CCC[C@H](Cc2cnc(N)cn2)CC1)n1cncn1
InChIInChI=1S/C17H25N7O/c1-17(2,24-12-19-11-22-24)16(25)23-6-3-4-13(5-7-23)8-14-9-21-15(18)10-20-14/h9-13H,3-8H2,1-2H3,(H2,18,21)/t13-/m0/s1
InChIKeyJAAKAWQRWOAMPF-ZDUSSCGKSA-N
MW343.44 g/mol
LogP1.26
Rot. Bonds4

About 1-[(4S)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propan-1-one

1-[(4S)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 124968323) has the molecular formula C17H25N7O and a molecular weight of 343.44 g/mol. Its IUPAC name is 1-[(4S)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(4S)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID124968323
Molecular FormulaC17H25N7O
Molecular Weight343.44 g/mol
Exact Mass343.21
IUPAC Name1-[(4S)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESCC(C)(C(=O)N1CCC[C@H](Cc2cnc(N)cn2)CC1)n1cncn1
InChIInChI=1S/C17H25N7O/c1-17(2,24-12-19-11-22-24)16(25)23-6-3-4-13(5-7-23)8-14-9-21-15(18)10-20-14/h9-13H,3-8H2,1-2H3,(H2,18,21)/t13-/m0/s1
InChIKeyJAAKAWQRWOAMPF-ZDUSSCGKSA-N
XLogP1.26
TPSA102.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.44
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 1-[(4S)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propan-1-one (CID 124968323) is 1-[(4S)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[(4S)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 1-[(4S)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propan-1-one is CC(C)(C(=O)N1CCC[C@H](Cc2cnc(N)cn2)CC1)n1cncn1.
What is the InChIKey of 1-[(4S)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is JAAKAWQRWOAMPF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H25N7O/c1-17(2,24-12-19-11-22-24)16(25)23-6-3-4-13(5-7-23)8-14-9-21-15(18)10-20-14/h9-13H,3-8H2,1-2H3,(H2,18,21)/t13-/m0/s1.
What are the key properties of 1-[(4S)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propan-1-one?
1-[(4S)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 343.44 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 124968323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).