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

C28H34Cl2N6O2 — CID 146241096

IUPAC2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]ethanol
SMILESCN1CCN(c2ncc(Oc3cc(CN4CCC(CCO)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)CC1
InChIInChI=1S/C28H34Cl2N6O2/c1-34-7-9-36(10-8-34)28-31-17-25(18-32-28)38-27-13-21(19-35-5-2-20(3-6-35)4-11-37)12-26(33-27)22-14-23(29)16-24(30)15-22/h12-18,20,37H,2-11,19H2,1H3
InChIKeyFYLPKMOYILCRDF-UHFFFAOYSA-N
MW557.53 g/mol
LogP4.98
Rot. Bonds8

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

2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]ethanol (PubChem CID 146241096) has the molecular formula C28H34Cl2N6O2 and a molecular weight of 557.53 g/mol. Its IUPAC name is 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]ethanol.

Molecular Properties

Compound Name2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]ethanol
PubChem CID146241096
Molecular FormulaC28H34Cl2N6O2
Molecular Weight557.53 g/mol
Exact Mass556.21
IUPAC Name2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]ethanol
SMILESCN1CCN(c2ncc(Oc3cc(CN4CCC(CCO)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)CC1
InChIInChI=1S/C28H34Cl2N6O2/c1-34-7-9-36(10-8-34)28-31-17-25(18-32-28)38-27-13-21(19-35-5-2-20(3-6-35)4-11-37)12-26(33-27)22-14-23(29)16-24(30)15-22/h12-18,20,37H,2-11,19H2,1H3
InChIKeyFYLPKMOYILCRDF-UHFFFAOYSA-N
XLogP4.98
TPSA77.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.53
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]ethanol?
The IUPAC name of 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]ethanol (CID 146241096) is 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]ethanol.
What is the SMILES notation for 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]ethanol?
The canonical SMILES for 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]ethanol is CN1CCN(c2ncc(Oc3cc(CN4CCC(CCO)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)CC1.
What is the InChIKey of 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]ethanol?
The InChIKey is FYLPKMOYILCRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34Cl2N6O2/c1-34-7-9-36(10-8-34)28-31-17-25(18-32-28)38-27-13-21(19-35-5-2-20(3-6-35)4-11-37)12-26(33-27)22-14-23(29)16-24(30)15-22/h12-18,20,37H,2-11,19H2,1H3.
What are the key properties of 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]ethanol?
2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]ethanol has a molecular weight of 557.53 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]ethanol is sourced from PubChem (CID 146241096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).