5-[4-(azepan-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid

C22H21ClFN5O2 — CID 45274112

IUPAC5-[4-(azepan-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2N2CCCCCC2)c1
InChIInChI=1S/C22H21ClFN5O2/c23-18-10-16(5-6-19(18)24)27-22-26-13-17(14-9-15(21(30)31)12-25-11-14)20(28-22)29-7-3-1-2-4-8-29/h5-6,9-13H,1-4,7-8H2,(H,30,31)(H,26,27,28)
InChIKeyNLARBUVYSMSQFA-UHFFFAOYSA-N
MW441.89 g/mol
LogP5.15
Rot. Bonds5

About 5-[4-(azepan-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid

5-[4-(azepan-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid (PubChem CID 45274112) has the molecular formula C22H21ClFN5O2 and a molecular weight of 441.89 g/mol. Its IUPAC name is 5-[4-(azepan-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-(azepan-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid
PubChem CID45274112
Molecular FormulaC22H21ClFN5O2
Molecular Weight441.89 g/mol
Exact Mass441.14
IUPAC Name5-[4-(azepan-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2N2CCCCCC2)c1
InChIInChI=1S/C22H21ClFN5O2/c23-18-10-16(5-6-19(18)24)27-22-26-13-17(14-9-15(21(30)31)12-25-11-14)20(28-22)29-7-3-1-2-4-8-29/h5-6,9-13H,1-4,7-8H2,(H,30,31)(H,26,27,28)
InChIKeyNLARBUVYSMSQFA-UHFFFAOYSA-N
XLogP5.15
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.89
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(azepan-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[4-(azepan-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid (CID 45274112) is 5-[4-(azepan-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[4-(azepan-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[4-(azepan-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid is O=C(O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2N2CCCCCC2)c1.
What is the InChIKey of 5-[4-(azepan-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid?
The InChIKey is NLARBUVYSMSQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5O2/c23-18-10-16(5-6-19(18)24)27-22-26-13-17(14-9-15(21(30)31)12-25-11-14)20(28-22)29-7-3-1-2-4-8-29/h5-6,9-13H,1-4,7-8H2,(H,30,31)(H,26,27,28).
What are the key properties of 5-[4-(azepan-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid?
5-[4-(azepan-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid has a molecular weight of 441.89 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(azepan-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 45274112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).