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

C27H35Cl2N9O3 — CID 58767985

IUPACmethyl 2-[4-[(2S)-4-[6-amino-3-chloro-5-[5-(methylamino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)acetate
SMILESCC[C@H]1CN(c2nc(N)c(-c3nnc(NC)o3)nc2Cl)CCN1C1CCN(C(C(=O)OC)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H35Cl2N9O3/c1-4-18-15-37(24-22(29)32-20(23(30)33-24)25-34-35-27(31-2)41-25)13-14-38(18)19-9-11-36(12-10-19)21(26(39)40-3)16-5-7-17(28)8-6-16/h5-8,18-19,21H,4,9-15H2,1-3H3,(H2,30,33)(H,31,35)/t18-,21?/m0/s1
InChIKeyCMINBGWBPBYYAG-YMXDCFFPSA-N
MW604.54 g/mol
LogP3.74
Rot. Bonds8

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

methyl 2-[4-[(2S)-4-[6-amino-3-chloro-5-[5-(methylamino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)acetate (PubChem CID 58767985) has the molecular formula C27H35Cl2N9O3 and a molecular weight of 604.54 g/mol. Its IUPAC name is methyl 2-[4-[(2S)-4-[6-amino-3-chloro-5-[5-(methylamino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(2S)-4-[6-amino-3-chloro-5-[5-(methylamino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)acetate
PubChem CID58767985
Molecular FormulaC27H35Cl2N9O3
Molecular Weight604.54 g/mol
Exact Mass603.22
IUPAC Namemethyl 2-[4-[(2S)-4-[6-amino-3-chloro-5-[5-(methylamino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)acetate
SMILESCC[C@H]1CN(c2nc(N)c(-c3nnc(NC)o3)nc2Cl)CCN1C1CCN(C(C(=O)OC)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H35Cl2N9O3/c1-4-18-15-37(24-22(29)32-20(23(30)33-24)25-34-35-27(31-2)41-25)13-14-38(18)19-9-11-36(12-10-19)21(26(39)40-3)16-5-7-17(28)8-6-16/h5-8,18-19,21H,4,9-15H2,1-3H3,(H2,30,33)(H,31,35)/t18-,21?/m0/s1
InChIKeyCMINBGWBPBYYAG-YMXDCFFPSA-N
XLogP3.74
TPSA138.77 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.54
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze methyl 2-[4-[(2S)-4-[6-amino-3-chloro-5-[5-(methylamino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2S)-4-[6-amino-3-chloro-5-[5-(methylamino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)acetate?
The IUPAC name of methyl 2-[4-[(2S)-4-[6-amino-3-chloro-5-[5-(methylamino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)acetate (CID 58767985) is methyl 2-[4-[(2S)-4-[6-amino-3-chloro-5-[5-(methylamino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)acetate.
What is the SMILES notation for methyl 2-[4-[(2S)-4-[6-amino-3-chloro-5-[5-(methylamino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)acetate?
The canonical SMILES for methyl 2-[4-[(2S)-4-[6-amino-3-chloro-5-[5-(methylamino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)acetate is CC[C@H]1CN(c2nc(N)c(-c3nnc(NC)o3)nc2Cl)CCN1C1CCN(C(C(=O)OC)c2ccc(Cl)cc2)CC1.
What is the InChIKey of methyl 2-[4-[(2S)-4-[6-amino-3-chloro-5-[5-(methylamino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)acetate?
The InChIKey is CMINBGWBPBYYAG-YMXDCFFPSA-N. The full InChI is InChI=1S/C27H35Cl2N9O3/c1-4-18-15-37(24-22(29)32-20(23(30)33-24)25-34-35-27(31-2)41-25)13-14-38(18)19-9-11-36(12-10-19)21(26(39)40-3)16-5-7-17(28)8-6-16/h5-8,18-19,21H,4,9-15H2,1-3H3,(H2,30,33)(H,31,35)/t18-,21?/m0/s1.
What are the key properties of methyl 2-[4-[(2S)-4-[6-amino-3-chloro-5-[5-(methylamino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)acetate?
methyl 2-[4-[(2S)-4-[6-amino-3-chloro-5-[5-(methylamino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)acetate has a molecular weight of 604.54 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2S)-4-[6-amino-3-chloro-5-[5-(methylamino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)acetate is sourced from PubChem (CID 58767985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).