3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[2-(ethylamino)-2-oxoethyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid

C32H39Cl2N7O4 — CID 146241092

IUPAC3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[2-(ethylamino)-2-oxoethyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid
SMILESCCNC(=O)CC1CCN(Cc2cc(Oc3cnc(N4CCN(CCC(=O)O)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIInChI=1S/C32H39Cl2N7O4/c1-2-35-29(42)14-22-3-6-40(7-4-22)21-23-13-28(24-16-25(33)18-26(34)17-24)38-30(15-23)45-27-19-36-32(37-20-27)41-11-9-39(10-12-41)8-5-31(43)44/h13,15-20,22H,2-12,14,21H2,1H3,(H,35,42)(H,43,44)
InChIKeyVCNPPXARUSGRDF-UHFFFAOYSA-N
MW656.62 g/mol
LogP4.97
Rot. Bonds12

About 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[2-(ethylamino)-2-oxoethyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid

3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[2-(ethylamino)-2-oxoethyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid (PubChem CID 146241092) has the molecular formula C32H39Cl2N7O4 and a molecular weight of 656.62 g/mol. Its IUPAC name is 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[2-(ethylamino)-2-oxoethyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[2-(ethylamino)-2-oxoethyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid
PubChem CID146241092
Molecular FormulaC32H39Cl2N7O4
Molecular Weight656.62 g/mol
Exact Mass655.24
IUPAC Name3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[2-(ethylamino)-2-oxoethyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid
SMILESCCNC(=O)CC1CCN(Cc2cc(Oc3cnc(N4CCN(CCC(=O)O)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIInChI=1S/C32H39Cl2N7O4/c1-2-35-29(42)14-22-3-6-40(7-4-22)21-23-13-28(24-16-25(33)18-26(34)17-24)38-30(15-23)45-27-19-36-32(37-20-27)41-11-9-39(10-12-41)8-5-31(43)44/h13,15-20,22H,2-12,14,21H2,1H3,(H,35,42)(H,43,44)
InChIKeyVCNPPXARUSGRDF-UHFFFAOYSA-N
XLogP4.97
TPSA124.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.62
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[2-(ethylamino)-2-oxoethyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[2-(ethylamino)-2-oxoethyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[2-(ethylamino)-2-oxoethyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid (CID 146241092) is 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[2-(ethylamino)-2-oxoethyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[2-(ethylamino)-2-oxoethyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[2-(ethylamino)-2-oxoethyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid is CCNC(=O)CC1CCN(Cc2cc(Oc3cnc(N4CCN(CCC(=O)O)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1.
What is the InChIKey of 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[2-(ethylamino)-2-oxoethyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid?
The InChIKey is VCNPPXARUSGRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39Cl2N7O4/c1-2-35-29(42)14-22-3-6-40(7-4-22)21-23-13-28(24-16-25(33)18-26(34)17-24)38-30(15-23)45-27-19-36-32(37-20-27)41-11-9-39(10-12-41)8-5-31(43)44/h13,15-20,22H,2-12,14,21H2,1H3,(H,35,42)(H,43,44).
What are the key properties of 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[2-(ethylamino)-2-oxoethyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid?
3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[2-(ethylamino)-2-oxoethyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid has a molecular weight of 656.62 g/mol, XLogP of 4.97, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[2-(ethylamino)-2-oxoethyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 146241092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).