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

C25H33Cl2N11O3 — CID 11996409

IUPAC[4-[(2S)-4-[6-amino-3-chloro-5-[5-(2-hydroxyethylamino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(2-amino-6-chloro-3-pyridinyl)methanone
SMILESCC[C@H]1CN(c2nc(N)c(-c3nnc(NCCO)o3)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
InChIInChI=1S/C25H33Cl2N11O3/c1-2-14-13-37(22-19(27)32-18(21(29)33-22)23-34-35-25(41-23)30-7-12-39)10-11-38(14)15-5-8-36(9-6-15)24(40)16-3-4-17(26)31-20(16)28/h3-4,14-15,39H,2,5-13H2,1H3,(H2,28,31)(H2,29,33)(H,30,35)/t14-/m0/s1
InChIKeyHLUWPHXJQROFAX-AWEZNQCLSA-N
MW606.52 g/mol
LogP2.00
Rot. Bonds8

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

[4-[(2S)-4-[6-amino-3-chloro-5-[5-(2-hydroxyethylamino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(2-amino-6-chloro-3-pyridinyl)methanone (PubChem CID 11996409) has the molecular formula C25H33Cl2N11O3 and a molecular weight of 606.52 g/mol. Its IUPAC name is [4-[(2S)-4-[6-amino-3-chloro-5-[5-(2-hydroxyethylamino)-1,3,4-oxadiazol-2-yl]pyrazin-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-3-chloro-5-[5-(2-hydroxyethylamino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(2-amino-6-chloro-3-pyridinyl)methanone
PubChem CID11996409
Molecular FormulaC25H33Cl2N11O3
Molecular Weight606.52 g/mol
Exact Mass605.21
IUPAC Name[4-[(2S)-4-[6-amino-3-chloro-5-[5-(2-hydroxyethylamino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(2-amino-6-chloro-3-pyridinyl)methanone
SMILESCC[C@H]1CN(c2nc(N)c(-c3nnc(NCCO)o3)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
InChIInChI=1S/C25H33Cl2N11O3/c1-2-14-13-37(22-19(27)32-18(21(29)33-22)23-34-35-25(41-23)30-7-12-39)10-11-38(14)15-5-8-36(9-6-15)24(40)16-3-4-17(26)31-20(16)28/h3-4,14-15,39H,2,5-13H2,1H3,(H2,28,31)(H2,29,33)(H,30,35)/t14-/m0/s1
InChIKeyHLUWPHXJQROFAX-AWEZNQCLSA-N
XLogP2.00
TPSA188.68 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.52
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-4-[6-amino-3-chloro-5-[5-(2-hydroxyethylamino)-1,3,4-oxadiazol-2-yl]pyrazin-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-3-chloro-5-[5-(2-hydroxyethylamino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(2-amino-6-chloro-3-pyridinyl)methanone (CID 11996409) is [4-[(2S)-4-[6-amino-3-chloro-5-[5-(2-hydroxyethylamino)-1,3,4-oxadiazol-2-yl]pyrazin-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-3-chloro-5-[5-(2-hydroxyethylamino)-1,3,4-oxadiazol-2-yl]pyrazin-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-3-chloro-5-[5-(2-hydroxyethylamino)-1,3,4-oxadiazol-2-yl]pyrazin-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(NCCO)o3)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1.
What is the InChIKey of [4-[(2S)-4-[6-amino-3-chloro-5-[5-(2-hydroxyethylamino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(2-amino-6-chloro-3-pyridinyl)methanone?
The InChIKey is HLUWPHXJQROFAX-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H33Cl2N11O3/c1-2-14-13-37(22-19(27)32-18(21(29)33-22)23-34-35-25(41-23)30-7-12-39)10-11-38(14)15-5-8-36(9-6-15)24(40)16-3-4-17(26)31-20(16)28/h3-4,14-15,39H,2,5-13H2,1H3,(H2,28,31)(H2,29,33)(H,30,35)/t14-/m0/s1.
What are the key properties of [4-[(2S)-4-[6-amino-3-chloro-5-[5-(2-hydroxyethylamino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(2-amino-6-chloro-3-pyridinyl)methanone?
[4-[(2S)-4-[6-amino-3-chloro-5-[5-(2-hydroxyethylamino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(2-amino-6-chloro-3-pyridinyl)methanone has a molecular weight of 606.52 g/mol, XLogP of 2.00, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-4-[6-amino-3-chloro-5-[5-(2-hydroxyethylamino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(2-amino-6-chloro-3-pyridinyl)methanone is sourced from PubChem (CID 11996409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).