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

C24H30Cl2N10O2 — CID 11995974

IUPAC[4-[(2S)-4-[6-amino-3-chloro-5-(5-methyl-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(C)o3)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
InChIInChI=1S/C24H30Cl2N10O2/c1-3-14-12-35(22-19(26)30-18(21(28)31-22)23-33-32-13(2)38-23)10-11-36(14)15-6-8-34(9-7-15)24(37)16-4-5-17(25)29-20(16)27/h4-5,14-15H,3,6-12H2,1-2H3,(H2,27,29)(H2,28,31)/t14-/m0/s1
InChIKeyZZGDKADUOLXMKJ-AWEZNQCLSA-N
MW561.48 g/mol
LogP2.91
Rot. Bonds5

About [4-[(2S)-4-[6-amino-3-chloro-5-(5-methyl-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-methyl-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 11995974) has the molecular formula C24H30Cl2N10O2 and a molecular weight of 561.48 g/mol. Its IUPAC name is [4-[(2S)-4-[6-amino-3-chloro-5-(5-methyl-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-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(2-amino-6-chloro-3-pyridinyl)methanone
PubChem CID11995974
Molecular FormulaC24H30Cl2N10O2
Molecular Weight561.48 g/mol
Exact Mass560.19
IUPAC Name[4-[(2S)-4-[6-amino-3-chloro-5-(5-methyl-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(C)o3)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
InChIInChI=1S/C24H30Cl2N10O2/c1-3-14-12-35(22-19(26)30-18(21(28)31-22)23-33-32-13(2)38-23)10-11-36(14)15-6-8-34(9-7-15)24(37)16-4-5-17(25)29-20(16)27/h4-5,14-15H,3,6-12H2,1-2H3,(H2,27,29)(H2,28,31)/t14-/m0/s1
InChIKeyZZGDKADUOLXMKJ-AWEZNQCLSA-N
XLogP2.91
TPSA156.42 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.48
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-methyl-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-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(2-amino-6-chloro-3-pyridinyl)methanone (CID 11995974) is [4-[(2S)-4-[6-amino-3-chloro-5-(5-methyl-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-methyl-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-methyl-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(C)o3)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1.
What is the InChIKey of [4-[(2S)-4-[6-amino-3-chloro-5-(5-methyl-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 ZZGDKADUOLXMKJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H30Cl2N10O2/c1-3-14-12-35(22-19(26)30-18(21(28)31-22)23-33-32-13(2)38-23)10-11-36(14)15-6-8-34(9-7-15)24(37)16-4-5-17(25)29-20(16)27/h4-5,14-15H,3,6-12H2,1-2H3,(H2,27,29)(H2,28,31)/t14-/m0/s1.
What are the key properties of [4-[(2S)-4-[6-amino-3-chloro-5-(5-methyl-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-methyl-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 561.48 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-4-[6-amino-3-chloro-5-(5-methyl-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 11995974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).