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

C26H28ClFN6O3 — CID 58657791

IUPAC5-chloro-6-[(3S)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid
SMILESC[C@@H]1COCCN1c1nc(-c2ccc(F)cc2)cc(N2CCN(c3ncc(C(=O)O)cc3Cl)C[C@@H]2C)n1
InChIInChI=1S/C26H28ClFN6O3/c1-16-14-32(24-21(27)11-19(13-29-24)25(35)36)7-8-33(16)23-12-22(18-3-5-20(28)6-4-18)30-26(31-23)34-9-10-37-15-17(34)2/h3-6,11-13,16-17H,7-10,14-15H2,1-2H3,(H,35,36)/t16-,17+/m0/s1
InChIKeyIRYAJXSXJCSPHJ-DLBZAZTESA-N
MW527.00 g/mol
LogP3.97
Rot. Bonds5

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

5-chloro-6-[(3S)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid (PubChem CID 58657791) has the molecular formula C26H28ClFN6O3 and a molecular weight of 527.00 g/mol. Its IUPAC name is 5-chloro-6-[(3S)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-chloro-6-[(3S)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid
PubChem CID58657791
Molecular FormulaC26H28ClFN6O3
Molecular Weight527.00 g/mol
Exact Mass526.19
IUPAC Name5-chloro-6-[(3S)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid
SMILESC[C@@H]1COCCN1c1nc(-c2ccc(F)cc2)cc(N2CCN(c3ncc(C(=O)O)cc3Cl)C[C@@H]2C)n1
InChIInChI=1S/C26H28ClFN6O3/c1-16-14-32(24-21(27)11-19(13-29-24)25(35)36)7-8-33(16)23-12-22(18-3-5-20(28)6-4-18)30-26(31-23)34-9-10-37-15-17(34)2/h3-6,11-13,16-17H,7-10,14-15H2,1-2H3,(H,35,36)/t16-,17+/m0/s1
InChIKeyIRYAJXSXJCSPHJ-DLBZAZTESA-N
XLogP3.97
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.00
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-chloro-6-[(3S)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[(3S)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-chloro-6-[(3S)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid (CID 58657791) is 5-chloro-6-[(3S)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-chloro-6-[(3S)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-chloro-6-[(3S)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid is C[C@@H]1COCCN1c1nc(-c2ccc(F)cc2)cc(N2CCN(c3ncc(C(=O)O)cc3Cl)C[C@@H]2C)n1.
What is the InChIKey of 5-chloro-6-[(3S)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is IRYAJXSXJCSPHJ-DLBZAZTESA-N. The full InChI is InChI=1S/C26H28ClFN6O3/c1-16-14-32(24-21(27)11-19(13-29-24)25(35)36)7-8-33(16)23-12-22(18-3-5-20(28)6-4-18)30-26(31-23)34-9-10-37-15-17(34)2/h3-6,11-13,16-17H,7-10,14-15H2,1-2H3,(H,35,36)/t16-,17+/m0/s1.
What are the key properties of 5-chloro-6-[(3S)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid?
5-chloro-6-[(3S)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 527.00 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[(3S)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 58657791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).