2-[1-[[2-(3,5-dichlorophenyl)-6-(5-piperazin-1-ylpyrazin-2-yl)oxy-4-pyridinyl]methyl]piperidin-4-yl]ethanol

C27H32Cl2N6O2 — CID 146241070

IUPAC2-[1-[[2-(3,5-dichlorophenyl)-6-(5-piperazin-1-ylpyrazin-2-yl)oxy-4-pyridinyl]methyl]piperidin-4-yl]ethanol
SMILESOCCC1CCN(Cc2cc(Oc3cnc(N4CCNCC4)cn3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIInChI=1S/C27H32Cl2N6O2/c28-22-13-21(14-23(29)15-22)24-11-20(18-34-6-1-19(2-7-34)3-10-36)12-26(33-24)37-27-17-31-25(16-32-27)35-8-4-30-5-9-35/h11-17,19,30,36H,1-10,18H2
InChIKeyKCBKCRFQTJVXCU-UHFFFAOYSA-N
MW543.50 g/mol
LogP4.64
Rot. Bonds8

About 2-[1-[[2-(3,5-dichlorophenyl)-6-(5-piperazin-1-ylpyrazin-2-yl)oxy-4-pyridinyl]methyl]piperidin-4-yl]ethanol

2-[1-[[2-(3,5-dichlorophenyl)-6-(5-piperazin-1-ylpyrazin-2-yl)oxy-4-pyridinyl]methyl]piperidin-4-yl]ethanol (PubChem CID 146241070) has the molecular formula C27H32Cl2N6O2 and a molecular weight of 543.50 g/mol. Its IUPAC name is 2-[1-[[2-(3,5-dichlorophenyl)-6-(5-piperazin-1-ylpyrazin-2-yl)oxy-4-pyridinyl]methyl]piperidin-4-yl]ethanol.

Molecular Properties

Compound Name2-[1-[[2-(3,5-dichlorophenyl)-6-(5-piperazin-1-ylpyrazin-2-yl)oxy-4-pyridinyl]methyl]piperidin-4-yl]ethanol
PubChem CID146241070
Molecular FormulaC27H32Cl2N6O2
Molecular Weight543.50 g/mol
Exact Mass542.20
IUPAC Name2-[1-[[2-(3,5-dichlorophenyl)-6-(5-piperazin-1-ylpyrazin-2-yl)oxy-4-pyridinyl]methyl]piperidin-4-yl]ethanol
SMILESOCCC1CCN(Cc2cc(Oc3cnc(N4CCNCC4)cn3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIInChI=1S/C27H32Cl2N6O2/c28-22-13-21(14-23(29)15-22)24-11-20(18-34-6-1-19(2-7-34)3-10-36)12-26(33-24)37-27-17-31-25(16-32-27)35-8-4-30-5-9-35/h11-17,19,30,36H,1-10,18H2
InChIKeyKCBKCRFQTJVXCU-UHFFFAOYSA-N
XLogP4.64
TPSA86.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.50
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-(3,5-dichlorophenyl)-6-(5-piperazin-1-ylpyrazin-2-yl)oxy-4-pyridinyl]methyl]piperidin-4-yl]ethanol?
The IUPAC name of 2-[1-[[2-(3,5-dichlorophenyl)-6-(5-piperazin-1-ylpyrazin-2-yl)oxy-4-pyridinyl]methyl]piperidin-4-yl]ethanol (CID 146241070) is 2-[1-[[2-(3,5-dichlorophenyl)-6-(5-piperazin-1-ylpyrazin-2-yl)oxy-4-pyridinyl]methyl]piperidin-4-yl]ethanol.
What is the SMILES notation for 2-[1-[[2-(3,5-dichlorophenyl)-6-(5-piperazin-1-ylpyrazin-2-yl)oxy-4-pyridinyl]methyl]piperidin-4-yl]ethanol?
The canonical SMILES for 2-[1-[[2-(3,5-dichlorophenyl)-6-(5-piperazin-1-ylpyrazin-2-yl)oxy-4-pyridinyl]methyl]piperidin-4-yl]ethanol is OCCC1CCN(Cc2cc(Oc3cnc(N4CCNCC4)cn3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1.
What is the InChIKey of 2-[1-[[2-(3,5-dichlorophenyl)-6-(5-piperazin-1-ylpyrazin-2-yl)oxy-4-pyridinyl]methyl]piperidin-4-yl]ethanol?
The InChIKey is KCBKCRFQTJVXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl2N6O2/c28-22-13-21(14-23(29)15-22)24-11-20(18-34-6-1-19(2-7-34)3-10-36)12-26(33-24)37-27-17-31-25(16-32-27)35-8-4-30-5-9-35/h11-17,19,30,36H,1-10,18H2.
What are the key properties of 2-[1-[[2-(3,5-dichlorophenyl)-6-(5-piperazin-1-ylpyrazin-2-yl)oxy-4-pyridinyl]methyl]piperidin-4-yl]ethanol?
2-[1-[[2-(3,5-dichlorophenyl)-6-(5-piperazin-1-ylpyrazin-2-yl)oxy-4-pyridinyl]methyl]piperidin-4-yl]ethanol has a molecular weight of 543.50 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-(3,5-dichlorophenyl)-6-(5-piperazin-1-ylpyrazin-2-yl)oxy-4-pyridinyl]methyl]piperidin-4-yl]ethanol is sourced from PubChem (CID 146241070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).