azepan-1-yl-[5-(3-chloro-4-methoxyanilino)pyrazin-2-yl]methanone

C18H21ClN4O2 — CID 109289240

IUPACazepan-1-yl-[5-(3-chloro-4-methoxyanilino)pyrazin-2-yl]methanone
SMILESCOc1ccc(Nc2cnc(C(=O)N3CCCCCC3)cn2)cc1Cl
InChIInChI=1S/C18H21ClN4O2/c1-25-16-7-6-13(10-14(16)19)22-17-12-20-15(11-21-17)18(24)23-8-4-2-3-5-9-23/h6-7,10-12H,2-5,8-9H2,1H3,(H,21,22)
InChIKeyANRURKVCDFRUKS-UHFFFAOYSA-N
MW360.85 g/mol
LogP3.90
Rot. Bonds4

About azepan-1-yl-[5-(3-chloro-4-methoxyanilino)pyrazin-2-yl]methanone

azepan-1-yl-[5-(3-chloro-4-methoxyanilino)pyrazin-2-yl]methanone (PubChem CID 109289240) has the molecular formula C18H21ClN4O2 and a molecular weight of 360.85 g/mol. Its IUPAC name is azepan-1-yl-[5-(3-chloro-4-methoxyanilino)pyrazin-2-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[5-(3-chloro-4-methoxyanilino)pyrazin-2-yl]methanone
PubChem CID109289240
Molecular FormulaC18H21ClN4O2
Molecular Weight360.85 g/mol
Exact Mass360.14
IUPAC Nameazepan-1-yl-[5-(3-chloro-4-methoxyanilino)pyrazin-2-yl]methanone
SMILESCOc1ccc(Nc2cnc(C(=O)N3CCCCCC3)cn2)cc1Cl
InChIInChI=1S/C18H21ClN4O2/c1-25-16-7-6-13(10-14(16)19)22-17-12-20-15(11-21-17)18(24)23-8-4-2-3-5-9-23/h6-7,10-12H,2-5,8-9H2,1H3,(H,21,22)
InChIKeyANRURKVCDFRUKS-UHFFFAOYSA-N
XLogP3.90
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.85
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-chloro-4-methoxyanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109250016
azepan-1-yl-[5-(4-propan-2-ylanilino)pyrazin-2-yl]methanone
CID 109289223
5-(3-chloro-4-methoxyanilino)-N-(4-methoxyphenyl)pyrazine-2-carboxamide
CID 109293298
5-(3-chloro-4-methoxyanilino)-N-(4-fluorophenyl)pyrazine-2-carboxamide
CID 109292477
[5-(3-chloro-4-methoxyanilino)-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 109183348
[6-(3,4-dimethoxyanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109341750
5-(3-chloro-4-methoxyanilino)-N-(3-chlorophenyl)pyrazine-2-carboxamide
CID 109292718
azepan-1-yl-[5-(5-chloro-2-methoxyanilino)-2-pyridinyl]methanone
CID 109196793
[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrazin-2-yl]-pyrrolidin-1-ylmethanone
CID 109273663
pyrrolidin-1-yl-[5-(4-pyrrolidin-1-ylanilino)pyrazin-2-yl]methanone
CID 109273648
[5-(5-chloro-2-methoxyanilino)-2-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109181895
azepan-1-yl-[5-(4-chloro-2-methoxy-5-methylanilino)-2-pyridinyl]methanone
CID 109196845

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[5-(3-chloro-4-methoxyanilino)pyrazin-2-yl]methanone?
The IUPAC name of azepan-1-yl-[5-(3-chloro-4-methoxyanilino)pyrazin-2-yl]methanone (CID 109289240) is azepan-1-yl-[5-(3-chloro-4-methoxyanilino)pyrazin-2-yl]methanone.
What is the SMILES notation for azepan-1-yl-[5-(3-chloro-4-methoxyanilino)pyrazin-2-yl]methanone?
The canonical SMILES for azepan-1-yl-[5-(3-chloro-4-methoxyanilino)pyrazin-2-yl]methanone is COc1ccc(Nc2cnc(C(=O)N3CCCCCC3)cn2)cc1Cl.
What is the InChIKey of azepan-1-yl-[5-(3-chloro-4-methoxyanilino)pyrazin-2-yl]methanone?
The InChIKey is ANRURKVCDFRUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O2/c1-25-16-7-6-13(10-14(16)19)22-17-12-20-15(11-21-17)18(24)23-8-4-2-3-5-9-23/h6-7,10-12H,2-5,8-9H2,1H3,(H,21,22).
What are the key properties of azepan-1-yl-[5-(3-chloro-4-methoxyanilino)pyrazin-2-yl]methanone?
azepan-1-yl-[5-(3-chloro-4-methoxyanilino)pyrazin-2-yl]methanone has a molecular weight of 360.85 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[5-(3-chloro-4-methoxyanilino)pyrazin-2-yl]methanone is sourced from PubChem (CID 109289240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).