4-[4-[5-[[6-(3,5-dichlorophenyl)-4-[(4-fluoropiperidin-1-yl)methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]butan-2-ol

C29H35Cl2FN6O2 — CID 146241218

IUPAC4-[4-[5-[[6-(3,5-dichlorophenyl)-4-[(4-fluoropiperidin-1-yl)methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]butan-2-ol
SMILESCC(O)CCN1CCN(c2ncc(Oc3cc(CN4CCC(F)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)CC1
InChIInChI=1S/C29H35Cl2FN6O2/c1-20(39)2-5-36-8-10-38(11-9-36)29-33-17-26(18-34-29)40-28-13-21(19-37-6-3-25(32)4-7-37)12-27(35-28)22-14-23(30)16-24(31)15-22/h12-18,20,25,39H,2-11,19H2,1H3
InChIKeyNUMDZCFGFDCLCT-UHFFFAOYSA-N
MW589.54 g/mol
LogP5.46
Rot. Bonds9

About 4-[4-[5-[[6-(3,5-dichlorophenyl)-4-[(4-fluoropiperidin-1-yl)methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]butan-2-ol

4-[4-[5-[[6-(3,5-dichlorophenyl)-4-[(4-fluoropiperidin-1-yl)methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]butan-2-ol (PubChem CID 146241218) has the molecular formula C29H35Cl2FN6O2 and a molecular weight of 589.54 g/mol. Its IUPAC name is 4-[4-[5-[[6-(3,5-dichlorophenyl)-4-[(4-fluoropiperidin-1-yl)methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]butan-2-ol.

Molecular Properties

Compound Name4-[4-[5-[[6-(3,5-dichlorophenyl)-4-[(4-fluoropiperidin-1-yl)methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]butan-2-ol
PubChem CID146241218
Molecular FormulaC29H35Cl2FN6O2
Molecular Weight589.54 g/mol
Exact Mass588.22
IUPAC Name4-[4-[5-[[6-(3,5-dichlorophenyl)-4-[(4-fluoropiperidin-1-yl)methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]butan-2-ol
SMILESCC(O)CCN1CCN(c2ncc(Oc3cc(CN4CCC(F)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)CC1
InChIInChI=1S/C29H35Cl2FN6O2/c1-20(39)2-5-36-8-10-38(11-9-36)29-33-17-26(18-34-29)40-28-13-21(19-37-6-3-25(32)4-7-37)12-27(35-28)22-14-23(30)16-24(31)15-22/h12-18,20,25,39H,2-11,19H2,1H3
InChIKeyNUMDZCFGFDCLCT-UHFFFAOYSA-N
XLogP5.46
TPSA77.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.54
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[4-[5-[[6-(3,5-dichlorophenyl)-4-[(4-fluoropiperidin-1-yl)methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]butan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[[6-(3,5-dichlorophenyl)-4-[(4-fluoropiperidin-1-yl)methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]butan-2-ol?
The IUPAC name of 4-[4-[5-[[6-(3,5-dichlorophenyl)-4-[(4-fluoropiperidin-1-yl)methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]butan-2-ol (CID 146241218) is 4-[4-[5-[[6-(3,5-dichlorophenyl)-4-[(4-fluoropiperidin-1-yl)methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]butan-2-ol.
What is the SMILES notation for 4-[4-[5-[[6-(3,5-dichlorophenyl)-4-[(4-fluoropiperidin-1-yl)methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]butan-2-ol?
The canonical SMILES for 4-[4-[5-[[6-(3,5-dichlorophenyl)-4-[(4-fluoropiperidin-1-yl)methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]butan-2-ol is CC(O)CCN1CCN(c2ncc(Oc3cc(CN4CCC(F)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)CC1.
What is the InChIKey of 4-[4-[5-[[6-(3,5-dichlorophenyl)-4-[(4-fluoropiperidin-1-yl)methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]butan-2-ol?
The InChIKey is NUMDZCFGFDCLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35Cl2FN6O2/c1-20(39)2-5-36-8-10-38(11-9-36)29-33-17-26(18-34-29)40-28-13-21(19-37-6-3-25(32)4-7-37)12-27(35-28)22-14-23(30)16-24(31)15-22/h12-18,20,25,39H,2-11,19H2,1H3.
What are the key properties of 4-[4-[5-[[6-(3,5-dichlorophenyl)-4-[(4-fluoropiperidin-1-yl)methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]butan-2-ol?
4-[4-[5-[[6-(3,5-dichlorophenyl)-4-[(4-fluoropiperidin-1-yl)methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]butan-2-ol has a molecular weight of 589.54 g/mol, XLogP of 5.46, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[[6-(3,5-dichlorophenyl)-4-[(4-fluoropiperidin-1-yl)methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]butan-2-ol is sourced from PubChem (CID 146241218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).