2-[[4-[4-[6-amino-3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-N',5-dihydroxybenzenecarboximidamide

C26H35ClN10O4 — CID 143278903

IUPAC2-[[4-[4-[6-amino-3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-N',5-dihydroxybenzenecarboximidamide
SMILESCCC1CN(c2nc(N)c(-c3nnc(CO)o3)nc2Cl)CCN1C1CCN(Cc2ccc(O)cc2/C(N)=N\O)CC1
InChIInChI=1S/C26H35ClN10O4/c1-2-16-13-36(25-22(27)30-21(24(29)31-25)26-33-32-20(14-38)41-26)9-10-37(16)17-5-7-35(8-6-17)12-15-3-4-18(39)11-19(15)23(28)34-40/h3-4,11,16-17,38-40H,2,5-10,12-14H2,1H3,(H2,28,34)(H2,29,31)
InChIKeyLVAMIXHZSRSYJY-UHFFFAOYSA-N
MW587.09 g/mol
LogP1.62
Rot. Bonds8

About 2-[[4-[4-[6-amino-3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-N',5-dihydroxybenzenecarboximidamide

2-[[4-[4-[6-amino-3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-N',5-dihydroxybenzenecarboximidamide (PubChem CID 143278903) has the molecular formula C26H35ClN10O4 and a molecular weight of 587.09 g/mol. Its IUPAC name is 2-[[4-[4-[6-amino-3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-N',5-dihydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-[[4-[4-[6-amino-3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-N',5-dihydroxybenzenecarboximidamide
PubChem CID143278903
Molecular FormulaC26H35ClN10O4
Molecular Weight587.09 g/mol
Exact Mass586.25
IUPAC Name2-[[4-[4-[6-amino-3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-N',5-dihydroxybenzenecarboximidamide
SMILESCCC1CN(c2nc(N)c(-c3nnc(CO)o3)nc2Cl)CCN1C1CCN(Cc2ccc(O)cc2/C(N)=N\O)CC1
InChIInChI=1S/C26H35ClN10O4/c1-2-16-13-36(25-22(27)30-21(24(29)31-25)26-33-32-20(14-38)41-26)9-10-37(16)17-5-7-35(8-6-17)12-15-3-4-18(39)11-19(15)23(28)34-40/h3-4,11,16-17,38-40H,2,5-10,12-14H2,1H3,(H2,28,34)(H2,29,31)
InChIKeyLVAMIXHZSRSYJY-UHFFFAOYSA-N
XLogP1.62
TPSA199.51 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.09
LogP ≤ 51.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[6-amino-3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-N',5-dihydroxybenzenecarboximidamide?
The IUPAC name of 2-[[4-[4-[6-amino-3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-N',5-dihydroxybenzenecarboximidamide (CID 143278903) is 2-[[4-[4-[6-amino-3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-N',5-dihydroxybenzenecarboximidamide.
What is the SMILES notation for 2-[[4-[4-[6-amino-3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-N',5-dihydroxybenzenecarboximidamide?
The canonical SMILES for 2-[[4-[4-[6-amino-3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-N',5-dihydroxybenzenecarboximidamide is CCC1CN(c2nc(N)c(-c3nnc(CO)o3)nc2Cl)CCN1C1CCN(Cc2ccc(O)cc2/C(N)=N\O)CC1.
What is the InChIKey of 2-[[4-[4-[6-amino-3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-N',5-dihydroxybenzenecarboximidamide?
The InChIKey is LVAMIXHZSRSYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN10O4/c1-2-16-13-36(25-22(27)30-21(24(29)31-25)26-33-32-20(14-38)41-26)9-10-37(16)17-5-7-35(8-6-17)12-15-3-4-18(39)11-19(15)23(28)34-40/h3-4,11,16-17,38-40H,2,5-10,12-14H2,1H3,(H2,28,34)(H2,29,31).
What are the key properties of 2-[[4-[4-[6-amino-3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-N',5-dihydroxybenzenecarboximidamide?
2-[[4-[4-[6-amino-3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-N',5-dihydroxybenzenecarboximidamide has a molecular weight of 587.09 g/mol, XLogP of 1.62, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[6-amino-3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-N',5-dihydroxybenzenecarboximidamide is sourced from PubChem (CID 143278903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).