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

C21H17ClFN7O2 — CID 59353355

IUPAC5-[2-(3-chloro-4-fluoroanilino)-4-(2-pyrazol-1-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCCn2cccn2)c1
InChIInChI=1S/C21H17ClFN7O2/c22-17-9-15(2-3-18(17)23)28-21-26-12-16(13-8-14(20(31)32)11-24-10-13)19(29-21)25-5-7-30-6-1-4-27-30/h1-4,6,8-12H,5,7H2,(H,31,32)(H2,25,26,28,29)
InChIKeyGIHFXIVALNEESO-UHFFFAOYSA-N
MW453.87 g/mol
LogP4.08
Rot. Bonds8

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

5-[2-(3-chloro-4-fluoroanilino)-4-(2-pyrazol-1-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid (PubChem CID 59353355) has the molecular formula C21H17ClFN7O2 and a molecular weight of 453.87 g/mol. Its IUPAC name is 5-[2-(3-chloro-4-fluoroanilino)-4-(2-pyrazol-1-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(3-chloro-4-fluoroanilino)-4-(2-pyrazol-1-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid
PubChem CID59353355
Molecular FormulaC21H17ClFN7O2
Molecular Weight453.87 g/mol
Exact Mass453.11
IUPAC Name5-[2-(3-chloro-4-fluoroanilino)-4-(2-pyrazol-1-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCCn2cccn2)c1
InChIInChI=1S/C21H17ClFN7O2/c22-17-9-15(2-3-18(17)23)28-21-26-12-16(13-8-14(20(31)32)11-24-10-13)19(29-21)25-5-7-30-6-1-4-27-30/h1-4,6,8-12H,5,7H2,(H,31,32)(H2,25,26,28,29)
InChIKeyGIHFXIVALNEESO-UHFFFAOYSA-N
XLogP4.08
TPSA117.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.87
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-chloro-4-fluoroanilino)-4-(2-pyrazol-1-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[2-(3-chloro-4-fluoroanilino)-4-(2-pyrazol-1-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid (CID 59353355) is 5-[2-(3-chloro-4-fluoroanilino)-4-(2-pyrazol-1-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[2-(3-chloro-4-fluoroanilino)-4-(2-pyrazol-1-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-(3-chloro-4-fluoroanilino)-4-(2-pyrazol-1-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid is O=C(O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCCn2cccn2)c1.
What is the InChIKey of 5-[2-(3-chloro-4-fluoroanilino)-4-(2-pyrazol-1-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid?
The InChIKey is GIHFXIVALNEESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN7O2/c22-17-9-15(2-3-18(17)23)28-21-26-12-16(13-8-14(20(31)32)11-24-10-13)19(29-21)25-5-7-30-6-1-4-27-30/h1-4,6,8-12H,5,7H2,(H,31,32)(H2,25,26,28,29).
What are the key properties of 5-[2-(3-chloro-4-fluoroanilino)-4-(2-pyrazol-1-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid?
5-[2-(3-chloro-4-fluoroanilino)-4-(2-pyrazol-1-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid has a molecular weight of 453.87 g/mol, XLogP of 4.08, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-chloro-4-fluoroanilino)-4-(2-pyrazol-1-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 59353355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).