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

C25H26ClFN6O3 — CID 59168270

IUPAC5-chloro-6-[4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid
SMILESC[C@@H]1COCCN1c1nc(-c2ccc(F)cc2)cc(N2CCN(c3ncc(C(=O)O)cc3Cl)CC2)n1
InChIInChI=1S/C25H26ClFN6O3/c1-16-15-36-11-10-33(16)25-29-21(17-2-4-19(27)5-3-17)13-22(30-25)31-6-8-32(9-7-31)23-20(26)12-18(14-28-23)24(34)35/h2-5,12-14,16H,6-11,15H2,1H3,(H,34,35)/t16-/m1/s1
InChIKeyXSLMSPYATKEVSG-MRXNPFEDSA-N
MW512.97 g/mol
LogP3.58
Rot. Bonds5

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

5-chloro-6-[4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid (PubChem CID 59168270) has the molecular formula C25H26ClFN6O3 and a molecular weight of 512.97 g/mol. Its IUPAC name is 5-chloro-6-[4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-chloro-6-[4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid
PubChem CID59168270
Molecular FormulaC25H26ClFN6O3
Molecular Weight512.97 g/mol
Exact Mass512.17
IUPAC Name5-chloro-6-[4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid
SMILESC[C@@H]1COCCN1c1nc(-c2ccc(F)cc2)cc(N2CCN(c3ncc(C(=O)O)cc3Cl)CC2)n1
InChIInChI=1S/C25H26ClFN6O3/c1-16-15-36-11-10-33(16)25-29-21(17-2-4-19(27)5-3-17)13-22(30-25)31-6-8-32(9-7-31)23-20(26)12-18(14-28-23)24(34)35/h2-5,12-14,16H,6-11,15H2,1H3,(H,34,35)/t16-/m1/s1
InChIKeyXSLMSPYATKEVSG-MRXNPFEDSA-N
XLogP3.58
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.97
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-chloro-6-[4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid (CID 59168270) is 5-chloro-6-[4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-chloro-6-[4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-chloro-6-[4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid is C[C@@H]1COCCN1c1nc(-c2ccc(F)cc2)cc(N2CCN(c3ncc(C(=O)O)cc3Cl)CC2)n1.
What is the InChIKey of 5-chloro-6-[4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is XSLMSPYATKEVSG-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H26ClFN6O3/c1-16-15-36-11-10-33(16)25-29-21(17-2-4-19(27)5-3-17)13-22(30-25)31-6-8-32(9-7-31)23-20(26)12-18(14-28-23)24(34)35/h2-5,12-14,16H,6-11,15H2,1H3,(H,34,35)/t16-/m1/s1.
What are the key properties of 5-chloro-6-[4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid?
5-chloro-6-[4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 512.97 g/mol, XLogP of 3.58, 5 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-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 59168270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).