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

C30H36Cl2N6O3 — CID 146240968

IUPAC3-[1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]-2-methylpropanoic acid
SMILESCC(CC1CCN(Cc2cc(Oc3cnc(N4CCN(C)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1)C(=O)O
InChIInChI=1S/C30H36Cl2N6O3/c1-20(29(39)40)11-21-3-5-37(6-4-21)19-22-12-27(23-14-24(31)16-25(32)15-23)35-28(13-22)41-26-17-33-30(34-18-26)38-9-7-36(2)8-10-38/h12-18,20-21H,3-11,19H2,1-2H3,(H,39,40)
InChIKeyDZPXARBHSNBMCW-UHFFFAOYSA-N
MW599.56 g/mol
LogP5.71
Rot. Bonds9

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

3-[1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]-2-methylpropanoic acid (PubChem CID 146240968) has the molecular formula C30H36Cl2N6O3 and a molecular weight of 599.56 g/mol. Its IUPAC name is 3-[1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]-2-methylpropanoic acid
PubChem CID146240968
Molecular FormulaC30H36Cl2N6O3
Molecular Weight599.56 g/mol
Exact Mass598.22
IUPAC Name3-[1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]-2-methylpropanoic acid
SMILESCC(CC1CCN(Cc2cc(Oc3cnc(N4CCN(C)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1)C(=O)O
InChIInChI=1S/C30H36Cl2N6O3/c1-20(29(39)40)11-21-3-5-37(6-4-21)19-22-12-27(23-14-24(31)16-25(32)15-23)35-28(13-22)41-26-17-33-30(34-18-26)38-9-7-36(2)8-10-38/h12-18,20-21H,3-11,19H2,1-2H3,(H,39,40)
InChIKeyDZPXARBHSNBMCW-UHFFFAOYSA-N
XLogP5.71
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.56
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]-2-methylpropanoic acid (CID 146240968) is 3-[1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]-2-methylpropanoic acid is CC(CC1CCN(Cc2cc(Oc3cnc(N4CCN(C)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1)C(=O)O.
What is the InChIKey of 3-[1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]-2-methylpropanoic acid?
The InChIKey is DZPXARBHSNBMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36Cl2N6O3/c1-20(29(39)40)11-21-3-5-37(6-4-21)19-22-12-27(23-14-24(31)16-25(32)15-23)35-28(13-22)41-26-17-33-30(34-18-26)38-9-7-36(2)8-10-38/h12-18,20-21H,3-11,19H2,1-2H3,(H,39,40).
What are the key properties of 3-[1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]-2-methylpropanoic acid?
3-[1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]-2-methylpropanoic acid has a molecular weight of 599.56 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]-2-methylpropanoic acid is sourced from PubChem (CID 146240968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).