[3-[3-[6-amino-5-(4-chloro-2-methylindazole-5-carboximidoyl)pyrazin-2-yl]-7-(aminomethyl)-3-azabicyclo[4.1.0]heptan-7-yl]-1,2-oxazol-5-yl]methanol

C24H26ClN9O2 — CID 164860676

About [3-[3-[6-amino-5-(4-chloro-2-methylindazole-5-carboximidoyl)pyrazin-2-yl]-7-(aminomethyl)-3-azabicyclo[4.1.0]heptan-7-yl]-1,2-oxazol-5-yl]methanol

[3-[3-[6-amino-5-(4-chloro-2-methylindazole-5-carboximidoyl)pyrazin-2-yl]-7-(aminomethyl)-3-azabicyclo[4.1.0]heptan-7-yl]-1,2-oxazol-5-yl]methanol (PubChem CID 164860676) has the molecular formula C24H26ClN9O2 and a molecular weight of 507.99 g/mol. Its IUPAC name is [3-[3-[6-amino-5-(4-chloro-2-methylindazole-5-carboximidoyl)pyrazin-2-yl]-7-(aminomethyl)-3-azabicyclo[4.1.0]heptan-7-yl]-1,2-oxazol-5-yl]methanol.

Molecular Properties

• Compound Name: [3-[3-[6-amino-5-(4-chloro-2-methylindazole-5-carboximidoyl)pyrazin-2-yl]-7-(aminomethyl)-3-azabicyclo[4.1.0]heptan-7-yl]-1,2-oxazol-5-yl]methanol
• PubChem CID: 164860676
• Molecular Formula: C24H26ClN9O2
• Molecular Weight: 507.99 g/mol
• Exact Mass: 507.19
• IUPAC Name: [3-[3-[6-amino-5-(4-chloro-2-methylindazole-5-carboximidoyl)pyrazin-2-yl]-7-(aminomethyl)-3-azabicyclo[4.1.0]heptan-7-yl]-1,2-oxazol-5-yl]methanol
• SMILES: [H]/N=C(/c1ccc2nn(C)cc2c1Cl)c1ncc(N2CCC3C(C2)C3(CN)c2cc(CO)on2)nc1N
• InChI: InChI=1S/C24H26ClN9O2/c1-33-8-14-17(31-33)3-2-13(20(14)25)21(27)22-23(28)30-19(7-29-22)34-5-4-15-16(9-34)24(15,11-26)18-6-12(10-35)36-32-18/h2-3,6-8,15-16,27,35H,4-5,9-11,26H2,1H3,(H2,28,30)/b27-21-
• InChIKey: UXHHCJLXTZDFEB-MEFGMAGPSA-N
• XLogP: 1.85
• TPSA: 168.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.99
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[3-[6-amino-5-(4-chloro-2-methylindazole-5-carboximidoyl)pyrazin-2-yl]-7-(aminomethyl)-3-azabicyclo[4.1.0]heptan-7-yl]-1,2-oxazol-5-yl]methanol?

The IUPAC name of [3-[3-[6-amino-5-(4-chloro-2-methylindazole-5-carboximidoyl)pyrazin-2-yl]-7-(aminomethyl)-3-azabicyclo[4.1.0]heptan-7-yl]-1,2-oxazol-5-yl]methanol (CID 164860676) is [3-[3-[6-amino-5-(4-chloro-2-methylindazole-5-carboximidoyl)pyrazin-2-yl]-7-(aminomethyl)-3-azabicyclo[4.1.0]heptan-7-yl]-1,2-oxazol-5-yl]methanol.

What is the SMILES notation for [3-[3-[6-amino-5-(4-chloro-2-methylindazole-5-carboximidoyl)pyrazin-2-yl]-7-(aminomethyl)-3-azabicyclo[4.1.0]heptan-7-yl]-1,2-oxazol-5-yl]methanol?

The canonical SMILES for [3-[3-[6-amino-5-(4-chloro-2-methylindazole-5-carboximidoyl)pyrazin-2-yl]-7-(aminomethyl)-3-azabicyclo[4.1.0]heptan-7-yl]-1,2-oxazol-5-yl]methanol is [H]/N=C(/c1ccc2nn(C)cc2c1Cl)c1ncc(N2CCC3C(C2)C3(CN)c2cc(CO)on2)nc1N.

What is the InChIKey of [3-[3-[6-amino-5-(4-chloro-2-methylindazole-5-carboximidoyl)pyrazin-2-yl]-7-(aminomethyl)-3-azabicyclo[4.1.0]heptan-7-yl]-1,2-oxazol-5-yl]methanol?

The InChIKey is UXHHCJLXTZDFEB-MEFGMAGPSA-N. The full InChI is InChI=1S/C24H26ClN9O2/c1-33-8-14-17(31-33)3-2-13(20(14)25)21(27)22-23(28)30-19(7-29-22)34-5-4-15-16(9-34)24(15,11-26)18-6-12(10-35)36-32-18/h2-3,6-8,15-16,27,35H,4-5,9-11,26H2,1H3,(H2,28,30)/b27-21-.

What are the key properties of [3-[3-[6-amino-5-(4-chloro-2-methylindazole-5-carboximidoyl)pyrazin-2-yl]-7-(aminomethyl)-3-azabicyclo[4.1.0]heptan-7-yl]-1,2-oxazol-5-yl]methanol?

[3-[3-[6-amino-5-(4-chloro-2-methylindazole-5-carboximidoyl)pyrazin-2-yl]-7-(aminomethyl)-3-azabicyclo[4.1.0]heptan-7-yl]-1,2-oxazol-5-yl]methanol has a molecular weight of 507.99 g/mol, XLogP of 1.85, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-[6-amino-5-(4-chloro-2-methylindazole-5-carboximidoyl)pyrazin-2-yl]-7-(aminomethyl)-3-azabicyclo[4.1.0]heptan-7-yl]-1,2-oxazol-5-yl]methanol is sourced from PubChem (CID 164860676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).