5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid

C27H30Cl2FN7O2 — CID 11657082

IUPAC5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid
SMILESCCCN1CCN(c2nc(-c3ccc(F)c(Cl)c3)cc(N3CCN(c4ncc(C(=O)O)cc4Cl)CC3)n2)CC1
InChIInChI=1S/C27H30Cl2FN7O2/c1-2-5-34-6-8-37(9-7-34)27-32-23(18-3-4-22(30)20(28)14-18)16-24(33-27)35-10-12-36(13-11-35)25-21(29)15-19(17-31-25)26(38)39/h3-4,14-17H,2,5-13H2,1H3,(H,38,39)
InChIKeyJNNZUCOHGDREKC-UHFFFAOYSA-N
MW574.49 g/mol
LogP4.54
Rot. Bonds7

About 5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid

5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid (PubChem CID 11657082) has the molecular formula C27H30Cl2FN7O2 and a molecular weight of 574.49 g/mol. Its IUPAC name is 5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid
PubChem CID11657082
Molecular FormulaC27H30Cl2FN7O2
Molecular Weight574.49 g/mol
Exact Mass573.18
IUPAC Name5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid
SMILESCCCN1CCN(c2nc(-c3ccc(F)c(Cl)c3)cc(N3CCN(c4ncc(C(=O)O)cc4Cl)CC3)n2)CC1
InChIInChI=1S/C27H30Cl2FN7O2/c1-2-5-34-6-8-37(9-7-34)27-32-23(18-3-4-22(30)20(28)14-18)16-24(33-27)35-10-12-36(13-11-35)25-21(29)15-19(17-31-25)26(38)39/h3-4,14-17H,2,5-13H2,1H3,(H,38,39)
InChIKeyJNNZUCOHGDREKC-UHFFFAOYSA-N
XLogP4.54
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.49
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid with MolForge

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Related Compounds

4-(3-chloro-4-fluorophenyl)-6-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-(4-propylpiperazin-1-yl)pyrimidine
CID 90743821
methyl 5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate
CID 11720888
5-chloro-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 43592266
methyl 5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate
CID 11548572
5-chloro-6-[4-(2-methylpropyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 62775906
1-[4-(3-chloro-4-fluorophenyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-yl]-N,N-diethylazepan-4-amine
CID 142990834
4-(3-chloro-4-fluorophenyl)-6-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-piperidin-1-ylpyrimidine
CID 90804679
[5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanol
CID 11599006
5-chloro-6-(4-propylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 55049889
2-[4-[6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]ethanol
CID 156866176
tert-butyl 4-[2-chloro-6-(3-chloro-4-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 59168326
ethyl 5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate
CID 66838944

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid (CID 11657082) is 5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid is CCCN1CCN(c2nc(-c3ccc(F)c(Cl)c3)cc(N3CCN(c4ncc(C(=O)O)cc4Cl)CC3)n2)CC1.
What is the InChIKey of 5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is JNNZUCOHGDREKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2FN7O2/c1-2-5-34-6-8-37(9-7-34)27-32-23(18-3-4-22(30)20(28)14-18)16-24(33-27)35-10-12-36(13-11-35)25-21(29)15-19(17-31-25)26(38)39/h3-4,14-17H,2,5-13H2,1H3,(H,38,39).
What are the key properties of 5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid?
5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 574.49 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 11657082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).