3-[5-amino-6-[(Z)-N'-(azepan-1-yl)carbamimidoyl]pyrazin-2-yl]-N-benzylbenzamide

C25H29N7O — CID 87530678

IUPAC3-[5-amino-6-[(Z)-N'-(azepan-1-yl)carbamimidoyl]pyrazin-2-yl]-N-benzylbenzamide
SMILESN/C(=N\N1CCCCCC1)c1nc(-c2cccc(C(=O)NCc3ccccc3)c2)cnc1N
InChIInChI=1S/C25H29N7O/c26-23-22(24(27)31-32-13-6-1-2-7-14-32)30-21(17-28-23)19-11-8-12-20(15-19)25(33)29-16-18-9-4-3-5-10-18/h3-5,8-12,15,17H,1-2,6-7,13-14,16H2,(H2,26,28)(H2,27,31)(H,29,33)
InChIKeyABHHLPSCJSEXEV-UHFFFAOYSA-N
MW443.56 g/mol
LogP3.15
Rot. Bonds6

About 3-[5-amino-6-[(Z)-N'-(azepan-1-yl)carbamimidoyl]pyrazin-2-yl]-N-benzylbenzamide

3-[5-amino-6-[(Z)-N'-(azepan-1-yl)carbamimidoyl]pyrazin-2-yl]-N-benzylbenzamide (PubChem CID 87530678) has the molecular formula C25H29N7O and a molecular weight of 443.56 g/mol. Its IUPAC name is 3-[5-amino-6-[(Z)-N'-(azepan-1-yl)carbamimidoyl]pyrazin-2-yl]-N-benzylbenzamide.

Molecular Properties

Compound Name3-[5-amino-6-[(Z)-N'-(azepan-1-yl)carbamimidoyl]pyrazin-2-yl]-N-benzylbenzamide
PubChem CID87530678
Molecular FormulaC25H29N7O
Molecular Weight443.56 g/mol
Exact Mass443.24
IUPAC Name3-[5-amino-6-[(Z)-N'-(azepan-1-yl)carbamimidoyl]pyrazin-2-yl]-N-benzylbenzamide
SMILESN/C(=N\N1CCCCCC1)c1nc(-c2cccc(C(=O)NCc3ccccc3)c2)cnc1N
InChIInChI=1S/C25H29N7O/c26-23-22(24(27)31-32-13-6-1-2-7-14-32)30-21(17-28-23)19-11-8-12-20(15-19)25(33)29-16-18-9-4-3-5-10-18/h3-5,8-12,15,17H,1-2,6-7,13-14,16H2,(H2,26,28)(H2,27,31)(H,29,33)
InChIKeyABHHLPSCJSEXEV-UHFFFAOYSA-N
XLogP3.15
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.56
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-6-[(Z)-N'-(azepan-1-yl)carbamimidoyl]pyrazin-2-yl]-N-benzylbenzamide?
The IUPAC name of 3-[5-amino-6-[(Z)-N'-(azepan-1-yl)carbamimidoyl]pyrazin-2-yl]-N-benzylbenzamide (CID 87530678) is 3-[5-amino-6-[(Z)-N'-(azepan-1-yl)carbamimidoyl]pyrazin-2-yl]-N-benzylbenzamide.
What is the SMILES notation for 3-[5-amino-6-[(Z)-N'-(azepan-1-yl)carbamimidoyl]pyrazin-2-yl]-N-benzylbenzamide?
The canonical SMILES for 3-[5-amino-6-[(Z)-N'-(azepan-1-yl)carbamimidoyl]pyrazin-2-yl]-N-benzylbenzamide is N/C(=N\N1CCCCCC1)c1nc(-c2cccc(C(=O)NCc3ccccc3)c2)cnc1N.
What is the InChIKey of 3-[5-amino-6-[(Z)-N'-(azepan-1-yl)carbamimidoyl]pyrazin-2-yl]-N-benzylbenzamide?
The InChIKey is ABHHLPSCJSEXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O/c26-23-22(24(27)31-32-13-6-1-2-7-14-32)30-21(17-28-23)19-11-8-12-20(15-19)25(33)29-16-18-9-4-3-5-10-18/h3-5,8-12,15,17H,1-2,6-7,13-14,16H2,(H2,26,28)(H2,27,31)(H,29,33).
What are the key properties of 3-[5-amino-6-[(Z)-N'-(azepan-1-yl)carbamimidoyl]pyrazin-2-yl]-N-benzylbenzamide?
3-[5-amino-6-[(Z)-N'-(azepan-1-yl)carbamimidoyl]pyrazin-2-yl]-N-benzylbenzamide has a molecular weight of 443.56 g/mol, XLogP of 3.15, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-6-[(Z)-N'-(azepan-1-yl)carbamimidoyl]pyrazin-2-yl]-N-benzylbenzamide is sourced from PubChem (CID 87530678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).