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

C26H28ClFN6O2 — CID 59168346

IUPAC5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid
SMILESC[C@@H]1CN(c2ncc(C(=O)O)cc2Cl)CCN1c1cc(-c2ccc(F)cc2)nc(N2CCC[C@H]2C)n1
InChIInChI=1S/C26H28ClFN6O2/c1-16-4-3-9-34(16)26-30-22(18-5-7-20(28)8-6-18)13-23(31-26)33-11-10-32(15-17(33)2)24-21(27)12-19(14-29-24)25(35)36/h5-8,12-14,16-17H,3-4,9-11,15H2,1-2H3,(H,35,36)/t16-,17-/m1/s1
InChIKeyPRUDGTDBCTZPBE-IAGOWNOFSA-N
MW511.00 g/mol
LogP4.73
Rot. Bonds5

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

5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid (PubChem CID 59168346) has the molecular formula C26H28ClFN6O2 and a molecular weight of 511.00 g/mol. Its IUPAC name is 5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid
PubChem CID59168346
Molecular FormulaC26H28ClFN6O2
Molecular Weight511.00 g/mol
Exact Mass510.19
IUPAC Name5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid
SMILESC[C@@H]1CN(c2ncc(C(=O)O)cc2Cl)CCN1c1cc(-c2ccc(F)cc2)nc(N2CCC[C@H]2C)n1
InChIInChI=1S/C26H28ClFN6O2/c1-16-4-3-9-34(16)26-30-22(18-5-7-20(28)8-6-18)13-23(31-26)33-11-10-32(15-17(33)2)24-21(27)12-19(14-29-24)25(35)36/h5-8,12-14,16-17H,3-4,9-11,15H2,1-2H3,(H,35,36)/t16-,17-/m1/s1
InChIKeyPRUDGTDBCTZPBE-IAGOWNOFSA-N
XLogP4.73
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.00
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid (CID 59168346) is 5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid is C[C@@H]1CN(c2ncc(C(=O)O)cc2Cl)CCN1c1cc(-c2ccc(F)cc2)nc(N2CCC[C@H]2C)n1.
What is the InChIKey of 5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is PRUDGTDBCTZPBE-IAGOWNOFSA-N. The full InChI is InChI=1S/C26H28ClFN6O2/c1-16-4-3-9-34(16)26-30-22(18-5-7-20(28)8-6-18)13-23(31-26)33-11-10-32(15-17(33)2)24-21(27)12-19(14-29-24)25(35)36/h5-8,12-14,16-17H,3-4,9-11,15H2,1-2H3,(H,35,36)/t16-,17-/m1/s1.
What are the key properties of 5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid?
5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 511.00 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 59168346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).