8-[6-amino-5-(3-chloro-2-methylbenzenecarboximidoyl)pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine

C21H27ClN6 — CID 166992551

IUPAC8-[6-amino-5-(3-chloro-2-methylbenzenecarboximidoyl)pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine
SMILES[H]/N=C(\c1cccc(Cl)c1C)c1ncc(N2CCC3(CCCC3N)CC2)nc1N
InChIInChI=1S/C21H27ClN6/c1-13-14(4-2-5-15(13)22)18(24)19-20(25)27-17(12-26-19)28-10-8-21(9-11-28)7-3-6-16(21)23/h2,4-5,12,16,24H,3,6-11,23H2,1H3,(H2,25,27)/b24-18+
InChIKeyJOORWCZVOQDWSP-HKOYGPOVSA-N
MW398.94 g/mol
LogP3.53
Rot. Bonds3

About 8-[6-amino-5-(3-chloro-2-methylbenzenecarboximidoyl)pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine

8-[6-amino-5-(3-chloro-2-methylbenzenecarboximidoyl)pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine (PubChem CID 166992551) has the molecular formula C21H27ClN6 and a molecular weight of 398.94 g/mol. Its IUPAC name is 8-[6-amino-5-(3-chloro-2-methylbenzenecarboximidoyl)pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name8-[6-amino-5-(3-chloro-2-methylbenzenecarboximidoyl)pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine
PubChem CID166992551
Molecular FormulaC21H27ClN6
Molecular Weight398.94 g/mol
Exact Mass398.20
IUPAC Name8-[6-amino-5-(3-chloro-2-methylbenzenecarboximidoyl)pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine
SMILES[H]/N=C(\c1cccc(Cl)c1C)c1ncc(N2CCC3(CCCC3N)CC2)nc1N
InChIInChI=1S/C21H27ClN6/c1-13-14(4-2-5-15(13)22)18(24)19-20(25)27-17(12-26-19)28-10-8-21(9-11-28)7-3-6-16(21)23/h2,4-5,12,16,24H,3,6-11,23H2,1H3,(H2,25,27)/b24-18+
InChIKeyJOORWCZVOQDWSP-HKOYGPOVSA-N
XLogP3.53
TPSA104.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.94
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[6-amino-5-(3-chloro-2-methylbenzenecarboximidoyl)pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of 8-[6-amino-5-(3-chloro-2-methylbenzenecarboximidoyl)pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine (CID 166992551) is 8-[6-amino-5-(3-chloro-2-methylbenzenecarboximidoyl)pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for 8-[6-amino-5-(3-chloro-2-methylbenzenecarboximidoyl)pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for 8-[6-amino-5-(3-chloro-2-methylbenzenecarboximidoyl)pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine is [H]/N=C(\c1cccc(Cl)c1C)c1ncc(N2CCC3(CCCC3N)CC2)nc1N.
What is the InChIKey of 8-[6-amino-5-(3-chloro-2-methylbenzenecarboximidoyl)pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine?
The InChIKey is JOORWCZVOQDWSP-HKOYGPOVSA-N. The full InChI is InChI=1S/C21H27ClN6/c1-13-14(4-2-5-15(13)22)18(24)19-20(25)27-17(12-26-19)28-10-8-21(9-11-28)7-3-6-16(21)23/h2,4-5,12,16,24H,3,6-11,23H2,1H3,(H2,25,27)/b24-18+.
What are the key properties of 8-[6-amino-5-(3-chloro-2-methylbenzenecarboximidoyl)pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine?
8-[6-amino-5-(3-chloro-2-methylbenzenecarboximidoyl)pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine has a molecular weight of 398.94 g/mol, XLogP of 3.53, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-amino-5-(3-chloro-2-methylbenzenecarboximidoyl)pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 166992551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).