[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]-(2-amino-6-chloro-3-pyridinyl)methanone

C23H29Cl2N11O2 — CID 11995703

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]-(2-amino-6-chloro-3-pyridinyl)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]-(2-amino-6-chloro-3-pyridinyl)methanone (PubChem CID 11995703) has the molecular formula C23H29Cl2N11O2 and a molecular weight of 562.47 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]-(2-amino-6-chloro-3-pyridinyl)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]-(2-amino-6-chloro-3-pyridinyl)methanone
• PubChem CID: 11995703
• Molecular Formula: C23H29Cl2N11O2
• Molecular Weight: 562.47 g/mol
• Exact Mass: 561.19
• 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]-(2-amino-6-chloro-3-pyridinyl)methanone
• SMILES: CC[C@H]1CN(c2nc(N)c(-c3nnc(N)o3)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
• InChI: InChI=1S/C23H29Cl2N11O2/c1-2-12-11-35(20-17(25)30-16(19(27)31-20)21-32-33-23(28)38-21)9-10-36(12)13-5-7-34(8-6-13)22(37)14-3-4-15(24)29-18(14)26/h3-4,12-13H,2,5-11H2,1H3,(H2,26,29)(H2,27,31)(H2,28,33)/t12-/m0/s1
• InChIKey: ZCLNYBIWYSEZGG-LBPRGKRZSA-N
• XLogP: 2.18
• TPSA: 182.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.47
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', '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]-(2-amino-6-chloro-3-pyridinyl)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]-(2-amino-6-chloro-3-pyridinyl)methanone (CID 11995703) 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]-(2-amino-6-chloro-3-pyridinyl)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]-(2-amino-6-chloro-3-pyridinyl)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]-(2-amino-6-chloro-3-pyridinyl)methanone is CC[C@H]1CN(c2nc(N)c(-c3nnc(N)o3)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)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]-(2-amino-6-chloro-3-pyridinyl)methanone?

The InChIKey is ZCLNYBIWYSEZGG-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H29Cl2N11O2/c1-2-12-11-35(20-17(25)30-16(19(27)31-20)21-32-33-23(28)38-21)9-10-36(12)13-5-7-34(8-6-13)22(37)14-3-4-15(24)29-18(14)26/h3-4,12-13H,2,5-11H2,1H3,(H2,26,29)(H2,27,31)(H2,28,33)/t12-/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]-(2-amino-6-chloro-3-pyridinyl)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]-(2-amino-6-chloro-3-pyridinyl)methanone has a molecular weight of 562.47 g/mol, XLogP of 2.18, 5 rotatable bonds, 3 hydrogen bond donors, and 12 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]-(2-amino-6-chloro-3-pyridinyl)methanone is sourced from PubChem (CID 11995703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).