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

C26H27Cl2FN6O2 — CID 11720887

IUPAC5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid
SMILESCC1CCCN1c1nc(-c2ccc(F)c(Cl)c2)cc(N2CCN(c3ncc(C(=O)O)cc3Cl)C[C@H]2C)n1
InChIInChI=1S/C26H27Cl2FN6O2/c1-15-4-3-7-35(15)26-31-22(17-5-6-21(29)19(27)10-17)12-23(32-26)34-9-8-33(14-16(34)2)24-20(28)11-18(13-30-24)25(36)37/h5-6,10-13,15-16H,3-4,7-9,14H2,1-2H3,(H,36,37)/t15?,16-/m1/s1
InChIKeyDSWNKJWAFHMWPZ-OEMAIJDKSA-N
MW545.45 g/mol
LogP5.39
Rot. Bonds5

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

5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid (PubChem CID 11720887) has the molecular formula C26H27Cl2FN6O2 and a molecular weight of 545.45 g/mol. Its IUPAC name is 5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid
PubChem CID11720887
Molecular FormulaC26H27Cl2FN6O2
Molecular Weight545.45 g/mol
Exact Mass544.16
IUPAC Name5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid
SMILESCC1CCCN1c1nc(-c2ccc(F)c(Cl)c2)cc(N2CCN(c3ncc(C(=O)O)cc3Cl)C[C@H]2C)n1
InChIInChI=1S/C26H27Cl2FN6O2/c1-15-4-3-7-35(15)26-31-22(17-5-6-21(29)19(27)10-17)12-23(32-26)34-9-8-33(14-16(34)2)24-20(28)11-18(13-30-24)25(36)37/h5-6,10-13,15-16H,3-4,7-9,14H2,1-2H3,(H,36,37)/t15?,16-/m1/s1
InChIKeyDSWNKJWAFHMWPZ-OEMAIJDKSA-N
XLogP5.39
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.45
LogP ≤ 55.39
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-(3-chloro-4-fluorophenyl)-2-(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-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid (CID 11720887) is 5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-(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-(3-chloro-4-fluorophenyl)-2-(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-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid is CC1CCCN1c1nc(-c2ccc(F)c(Cl)c2)cc(N2CCN(c3ncc(C(=O)O)cc3Cl)C[C@H]2C)n1.
What is the InChIKey of 5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is DSWNKJWAFHMWPZ-OEMAIJDKSA-N. The full InChI is InChI=1S/C26H27Cl2FN6O2/c1-15-4-3-7-35(15)26-31-22(17-5-6-21(29)19(27)10-17)12-23(32-26)34-9-8-33(14-16(34)2)24-20(28)11-18(13-30-24)25(36)37/h5-6,10-13,15-16H,3-4,7-9,14H2,1-2H3,(H,36,37)/t15?,16-/m1/s1.
What are the key properties of 5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid?
5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 545.45 g/mol, XLogP of 5.39, 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-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 11720887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).