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

C29H33Cl2FN6O3 — CID 146241989

IUPAC2-[1-[[6-(3,5-dichlorophenyl)-3-fluoro-2-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid
SMILESCc1nc(N2CCN(C)CC2)ncc1Oc1nc(-c2cc(Cl)cc(Cl)c2)cc(CN2CCC(CC(=O)O)CC2)c1F
InChIInChI=1S/C29H33Cl2FN6O3/c1-18-25(16-33-29(34-18)38-9-7-36(2)8-10-38)41-28-27(32)21(17-37-5-3-19(4-6-37)11-26(39)40)14-24(35-28)20-12-22(30)15-23(31)13-20/h12-16,19H,3-11,17H2,1-2H3,(H,39,40)
InChIKeyWDKJKCSRACACCB-UHFFFAOYSA-N
MW603.53 g/mol
LogP5.52
Rot. Bonds8

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

2-[1-[[6-(3,5-dichlorophenyl)-3-fluoro-2-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid (PubChem CID 146241989) has the molecular formula C29H33Cl2FN6O3 and a molecular weight of 603.53 g/mol. Its IUPAC name is 2-[1-[[6-(3,5-dichlorophenyl)-3-fluoro-2-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[6-(3,5-dichlorophenyl)-3-fluoro-2-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid
PubChem CID146241989
Molecular FormulaC29H33Cl2FN6O3
Molecular Weight603.53 g/mol
Exact Mass602.20
IUPAC Name2-[1-[[6-(3,5-dichlorophenyl)-3-fluoro-2-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid
SMILESCc1nc(N2CCN(C)CC2)ncc1Oc1nc(-c2cc(Cl)cc(Cl)c2)cc(CN2CCC(CC(=O)O)CC2)c1F
InChIInChI=1S/C29H33Cl2FN6O3/c1-18-25(16-33-29(34-18)38-9-7-36(2)8-10-38)41-28-27(32)21(17-37-5-3-19(4-6-37)11-26(39)40)14-24(35-28)20-12-22(30)15-23(31)13-20/h12-16,19H,3-11,17H2,1-2H3,(H,39,40)
InChIKeyWDKJKCSRACACCB-UHFFFAOYSA-N
XLogP5.52
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.53
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[6-(3,5-dichlorophenyl)-3-fluoro-2-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[[6-(3,5-dichlorophenyl)-3-fluoro-2-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid (CID 146241989) is 2-[1-[[6-(3,5-dichlorophenyl)-3-fluoro-2-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[6-(3,5-dichlorophenyl)-3-fluoro-2-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[6-(3,5-dichlorophenyl)-3-fluoro-2-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid is Cc1nc(N2CCN(C)CC2)ncc1Oc1nc(-c2cc(Cl)cc(Cl)c2)cc(CN2CCC(CC(=O)O)CC2)c1F.
What is the InChIKey of 2-[1-[[6-(3,5-dichlorophenyl)-3-fluoro-2-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid?
The InChIKey is WDKJKCSRACACCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33Cl2FN6O3/c1-18-25(16-33-29(34-18)38-9-7-36(2)8-10-38)41-28-27(32)21(17-37-5-3-19(4-6-37)11-26(39)40)14-24(35-28)20-12-22(30)15-23(31)13-20/h12-16,19H,3-11,17H2,1-2H3,(H,39,40).
What are the key properties of 2-[1-[[6-(3,5-dichlorophenyl)-3-fluoro-2-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid?
2-[1-[[6-(3,5-dichlorophenyl)-3-fluoro-2-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid has a molecular weight of 603.53 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[6-(3,5-dichlorophenyl)-3-fluoro-2-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 146241989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).