4-[5-amino-6-[1-(2,6-dichlorophenyl)ethoxy]pyrazin-2-yl]-N-(piperidin-3-ylmethyl)benzamide;hydrochloride

C25H28Cl3N5O2 — CID 45483172

IUPAC4-[5-amino-6-[1-(2,6-dichlorophenyl)ethoxy]pyrazin-2-yl]-N-(piperidin-3-ylmethyl)benzamide;hydrochloride
SMILESCC(Oc1nc(-c2ccc(C(=O)NCC3CCCNC3)cc2)cnc1N)c1c(Cl)cccc1Cl.Cl
InChIInChI=1S/C25H27Cl2N5O2.ClH/c1-15(22-19(26)5-2-6-20(22)27)34-25-23(28)30-14-21(32-25)17-7-9-18(10-8-17)24(33)31-13-16-4-3-11-29-12-16;/h2,5-10,14-16,29H,3-4,11-13H2,1H3,(H2,28,30)(H,31,33);1H
InChIKeyCNENNSJMKDJWPV-UHFFFAOYSA-N
MW536.89 g/mol
LogP5.32
Rot. Bonds7

About 4-[5-amino-6-[1-(2,6-dichlorophenyl)ethoxy]pyrazin-2-yl]-N-(piperidin-3-ylmethyl)benzamide;hydrochloride

4-[5-amino-6-[1-(2,6-dichlorophenyl)ethoxy]pyrazin-2-yl]-N-(piperidin-3-ylmethyl)benzamide;hydrochloride (PubChem CID 45483172) has the molecular formula C25H28Cl3N5O2 and a molecular weight of 536.89 g/mol. Its IUPAC name is 4-[5-amino-6-[1-(2,6-dichlorophenyl)ethoxy]pyrazin-2-yl]-N-(piperidin-3-ylmethyl)benzamide;hydrochloride.

Molecular Properties

Compound Name4-[5-amino-6-[1-(2,6-dichlorophenyl)ethoxy]pyrazin-2-yl]-N-(piperidin-3-ylmethyl)benzamide;hydrochloride
PubChem CID45483172
Molecular FormulaC25H28Cl3N5O2
Molecular Weight536.89 g/mol
Exact Mass535.13
IUPAC Name4-[5-amino-6-[1-(2,6-dichlorophenyl)ethoxy]pyrazin-2-yl]-N-(piperidin-3-ylmethyl)benzamide;hydrochloride
SMILESCC(Oc1nc(-c2ccc(C(=O)NCC3CCCNC3)cc2)cnc1N)c1c(Cl)cccc1Cl.Cl
InChIInChI=1S/C25H27Cl2N5O2.ClH/c1-15(22-19(26)5-2-6-20(22)27)34-25-23(28)30-14-21(32-25)17-7-9-18(10-8-17)24(33)31-13-16-4-3-11-29-12-16;/h2,5-10,14-16,29H,3-4,11-13H2,1H3,(H2,28,30)(H,31,33);1H
InChIKeyCNENNSJMKDJWPV-UHFFFAOYSA-N
XLogP5.32
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.89
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-6-[1-(2,6-dichlorophenyl)ethoxy]pyrazin-2-yl]-N-(piperidin-3-ylmethyl)benzamide;hydrochloride?
The IUPAC name of 4-[5-amino-6-[1-(2,6-dichlorophenyl)ethoxy]pyrazin-2-yl]-N-(piperidin-3-ylmethyl)benzamide;hydrochloride (CID 45483172) is 4-[5-amino-6-[1-(2,6-dichlorophenyl)ethoxy]pyrazin-2-yl]-N-(piperidin-3-ylmethyl)benzamide;hydrochloride.
What is the SMILES notation for 4-[5-amino-6-[1-(2,6-dichlorophenyl)ethoxy]pyrazin-2-yl]-N-(piperidin-3-ylmethyl)benzamide;hydrochloride?
The canonical SMILES for 4-[5-amino-6-[1-(2,6-dichlorophenyl)ethoxy]pyrazin-2-yl]-N-(piperidin-3-ylmethyl)benzamide;hydrochloride is CC(Oc1nc(-c2ccc(C(=O)NCC3CCCNC3)cc2)cnc1N)c1c(Cl)cccc1Cl.Cl.
What is the InChIKey of 4-[5-amino-6-[1-(2,6-dichlorophenyl)ethoxy]pyrazin-2-yl]-N-(piperidin-3-ylmethyl)benzamide;hydrochloride?
The InChIKey is CNENNSJMKDJWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2N5O2.ClH/c1-15(22-19(26)5-2-6-20(22)27)34-25-23(28)30-14-21(32-25)17-7-9-18(10-8-17)24(33)31-13-16-4-3-11-29-12-16;/h2,5-10,14-16,29H,3-4,11-13H2,1H3,(H2,28,30)(H,31,33);1H.
What are the key properties of 4-[5-amino-6-[1-(2,6-dichlorophenyl)ethoxy]pyrazin-2-yl]-N-(piperidin-3-ylmethyl)benzamide;hydrochloride?
4-[5-amino-6-[1-(2,6-dichlorophenyl)ethoxy]pyrazin-2-yl]-N-(piperidin-3-ylmethyl)benzamide;hydrochloride has a molecular weight of 536.89 g/mol, XLogP of 5.32, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-6-[1-(2,6-dichlorophenyl)ethoxy]pyrazin-2-yl]-N-(piperidin-3-ylmethyl)benzamide;hydrochloride is sourced from PubChem (CID 45483172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).