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

C25H33Cl2N11O2 — CID 58186816

IUPAC[4-[(2S)-4-[6-amino-3-chloro-5-[5-(dimethylamino)-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(N(C)C)o3)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
InChIInChI=1S/C25H33Cl2N11O2/c1-4-14-13-37(22-19(27)31-18(21(29)32-22)23-33-34-25(40-23)35(2)3)11-12-38(14)15-7-9-36(10-8-15)24(39)16-5-6-17(26)30-20(16)28/h5-6,14-15H,4,7-13H2,1-3H3,(H2,28,30)(H2,29,32)/t14-/m0/s1
InChIKeyIRFUWVMQSIYRNE-AWEZNQCLSA-N
MW590.52 g/mol
LogP2.66
Rot. Bonds6

About [4-[(2S)-4-[6-amino-3-chloro-5-[5-(dimethylamino)-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-(dimethylamino)-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 58186816) has the molecular formula C25H33Cl2N11O2 and a molecular weight of 590.52 g/mol. Its IUPAC name is [4-[(2S)-4-[6-amino-3-chloro-5-[5-(dimethylamino)-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-(dimethylamino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(2-amino-6-chloro-3-pyridinyl)methanone
PubChem CID58186816
Molecular FormulaC25H33Cl2N11O2
Molecular Weight590.52 g/mol
Exact Mass589.22
IUPAC Name[4-[(2S)-4-[6-amino-3-chloro-5-[5-(dimethylamino)-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(N(C)C)o3)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
InChIInChI=1S/C25H33Cl2N11O2/c1-4-14-13-37(22-19(27)31-18(21(29)32-22)23-33-34-25(40-23)35(2)3)11-12-38(14)15-7-9-36(10-8-15)24(39)16-5-6-17(26)30-20(16)28/h5-6,14-15H,4,7-13H2,1-3H3,(H2,28,30)(H2,29,32)/t14-/m0/s1
InChIKeyIRFUWVMQSIYRNE-AWEZNQCLSA-N
XLogP2.66
TPSA159.66 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.52
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-4-[6-amino-3-chloro-5-[5-(dimethylamino)-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-(dimethylamino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(2-amino-6-chloro-3-pyridinyl)methanone (CID 58186816) is [4-[(2S)-4-[6-amino-3-chloro-5-[5-(dimethylamino)-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-(dimethylamino)-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-(dimethylamino)-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(N(C)C)o3)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1.
What is the InChIKey of [4-[(2S)-4-[6-amino-3-chloro-5-[5-(dimethylamino)-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 IRFUWVMQSIYRNE-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H33Cl2N11O2/c1-4-14-13-37(22-19(27)31-18(21(29)32-22)23-33-34-25(40-23)35(2)3)11-12-38(14)15-7-9-36(10-8-15)24(39)16-5-6-17(26)30-20(16)28/h5-6,14-15H,4,7-13H2,1-3H3,(H2,28,30)(H2,29,32)/t14-/m0/s1.
What are the key properties of [4-[(2S)-4-[6-amino-3-chloro-5-[5-(dimethylamino)-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-(dimethylamino)-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 590.52 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-4-[6-amino-3-chloro-5-[5-(dimethylamino)-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 58186816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).