[4-[(2S)-4-[6-amino-5-(5-amino-1,3,4-oxadiazol-2-yl)-3-chloropyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-aminophenyl)methanone

C24H31ClN10O2 — CID 88982043

About [4-[(2S)-4-[6-amino-5-(5-amino-1,3,4-oxadiazol-2-yl)-3-chloropyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-aminophenyl)methanone

[4-[(2S)-4-[6-amino-5-(5-amino-1,3,4-oxadiazol-2-yl)-3-chloropyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-aminophenyl)methanone (PubChem CID 88982043) has the molecular formula C24H31ClN10O2 and a molecular weight of 527.03 g/mol. Its IUPAC name is [4-[(2S)-4-[6-amino-5-(5-amino-1,3,4-oxadiazol-2-yl)-3-chloropyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-aminophenyl)methanone.

Molecular Properties

• Compound Name: [4-[(2S)-4-[6-amino-5-(5-amino-1,3,4-oxadiazol-2-yl)-3-chloropyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-aminophenyl)methanone
• PubChem CID: 88982043
• Molecular Formula: C24H31ClN10O2
• Molecular Weight: 527.03 g/mol
• Exact Mass: 526.23
• IUPAC Name: [4-[(2S)-4-[6-amino-5-(5-amino-1,3,4-oxadiazol-2-yl)-3-chloropyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-aminophenyl)methanone
• SMILES: CC[C@H]1CN(c2nc(N)c(-c3nnc(N)o3)nc2Cl)CCN1C1CCN(C(=O)c2ccc(N)cc2)CC1
• InChI: InChI=1S/C24H31ClN10O2/c1-2-16-13-34(21-19(25)29-18(20(27)30-21)22-31-32-24(28)37-22)11-12-35(16)17-7-9-33(10-8-17)23(36)14-3-5-15(26)6-4-14/h3-6,16-17H,2,7-13,26H2,1H3,(H2,27,30)(H2,28,32)/t16-/m0/s1
• InChIKey: QYRCGHPJLXRUNU-INIZCTEOSA-N
• XLogP: 2.13
• TPSA: 169.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.03
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-4-[6-amino-5-(5-amino-1,3,4-oxadiazol-2-yl)-3-chloropyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-aminophenyl)methanone?

The IUPAC name of [4-[(2S)-4-[6-amino-5-(5-amino-1,3,4-oxadiazol-2-yl)-3-chloropyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-aminophenyl)methanone (CID 88982043) is [4-[(2S)-4-[6-amino-5-(5-amino-1,3,4-oxadiazol-2-yl)-3-chloropyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-aminophenyl)methanone.

What is the SMILES notation for [4-[(2S)-4-[6-amino-5-(5-amino-1,3,4-oxadiazol-2-yl)-3-chloropyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-aminophenyl)methanone?

The canonical SMILES for [4-[(2S)-4-[6-amino-5-(5-amino-1,3,4-oxadiazol-2-yl)-3-chloropyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-aminophenyl)methanone is CC[C@H]1CN(c2nc(N)c(-c3nnc(N)o3)nc2Cl)CCN1C1CCN(C(=O)c2ccc(N)cc2)CC1.

What is the InChIKey of [4-[(2S)-4-[6-amino-5-(5-amino-1,3,4-oxadiazol-2-yl)-3-chloropyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-aminophenyl)methanone?

The InChIKey is QYRCGHPJLXRUNU-INIZCTEOSA-N. The full InChI is InChI=1S/C24H31ClN10O2/c1-2-16-13-34(21-19(25)29-18(20(27)30-21)22-31-32-24(28)37-22)11-12-35(16)17-7-9-33(10-8-17)23(36)14-3-5-15(26)6-4-14/h3-6,16-17H,2,7-13,26H2,1H3,(H2,27,30)(H2,28,32)/t16-/m0/s1.

What are the key properties of [4-[(2S)-4-[6-amino-5-(5-amino-1,3,4-oxadiazol-2-yl)-3-chloropyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-aminophenyl)methanone?

[4-[(2S)-4-[6-amino-5-(5-amino-1,3,4-oxadiazol-2-yl)-3-chloropyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-aminophenyl)methanone has a molecular weight of 527.03 g/mol, XLogP of 2.13, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-4-[6-amino-5-(5-amino-1,3,4-oxadiazol-2-yl)-3-chloropyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-aminophenyl)methanone is sourced from PubChem (CID 88982043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).