[4-[(2S)-4-[6-amino-3-chloro-5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone

C26H33Cl2N9O2 — CID 11995839

About [4-[(2S)-4-[6-amino-3-chloro-5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone

[4-[(2S)-4-[6-amino-3-chloro-5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone (PubChem CID 11995839) has the molecular formula C26H33Cl2N9O2 and a molecular weight of 574.52 g/mol. Its IUPAC name is [4-[(2S)-4-[6-amino-3-chloro-5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone.

Molecular Properties

• Compound Name: [4-[(2S)-4-[6-amino-3-chloro-5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone
• PubChem CID: 11995839
• Molecular Formula: C26H33Cl2N9O2
• Molecular Weight: 574.52 g/mol
• Exact Mass: 573.21
• IUPAC Name: [4-[(2S)-4-[6-amino-3-chloro-5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone
• SMILES: CCNc1nnc(-c2nc(Cl)c(N3CCN(C4CCN(C(=O)c5ccc(Cl)cc5)CC4)[C@@H](CC)C3)nc2N)o1
• InChI: InChI=1S/C26H33Cl2N9O2/c1-3-18-15-36(23-21(28)31-20(22(29)32-23)24-33-34-26(39-24)30-4-2)13-14-37(18)19-9-11-35(12-10-19)25(38)16-5-7-17(27)8-6-16/h5-8,18-19H,3-4,9-15H2,1-2H3,(H2,29,32)(H,30,34)/t18-/m0/s1
• InChIKey: MYRHPALHLUJPHO-SFHVURJKSA-N
• XLogP: 4.05
• TPSA: 129.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.52
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of [4-[(2S)-4-[6-amino-3-chloro-5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone (CID 11995839) is [4-[(2S)-4-[6-amino-3-chloro-5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone.

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

The canonical SMILES for [4-[(2S)-4-[6-amino-3-chloro-5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone is CCNc1nnc(-c2nc(Cl)c(N3CCN(C4CCN(C(=O)c5ccc(Cl)cc5)CC4)[C@@H](CC)C3)nc2N)o1.

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

The InChIKey is MYRHPALHLUJPHO-SFHVURJKSA-N. The full InChI is InChI=1S/C26H33Cl2N9O2/c1-3-18-15-36(23-21(28)31-20(22(29)32-23)24-33-34-26(39-24)30-4-2)13-14-37(18)19-9-11-35(12-10-19)25(38)16-5-7-17(27)8-6-16/h5-8,18-19H,3-4,9-15H2,1-2H3,(H2,29,32)(H,30,34)/t18-/m0/s1.

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

[4-[(2S)-4-[6-amino-3-chloro-5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone has a molecular weight of 574.52 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-4-[6-amino-3-chloro-5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 11995839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).