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

C21H17ClFN7O2 — CID 59353337

IUPAC5-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCCc2cnc[nH]2)c1
InChIInChI=1S/C21H17ClFN7O2/c22-17-6-14(1-2-18(17)23)29-21-27-10-16(12-5-13(20(31)32)8-24-7-12)19(30-21)26-4-3-15-9-25-11-28-15/h1-2,5-11H,3-4H2,(H,25,28)(H,31,32)(H2,26,27,29,30)
InChIKeyJMMXJIZBTJUBSZ-UHFFFAOYSA-N
MW453.87 g/mol
LogP4.15
Rot. Bonds8

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

5-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid (PubChem CID 59353337) 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-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid
PubChem CID59353337
Molecular FormulaC21H17ClFN7O2
Molecular Weight453.87 g/mol
Exact Mass453.11
IUPAC Name5-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCCc2cnc[nH]2)c1
InChIInChI=1S/C21H17ClFN7O2/c22-17-6-14(1-2-18(17)23)29-21-27-10-16(12-5-13(20(31)32)8-24-7-12)19(30-21)26-4-3-15-9-25-11-28-15/h1-2,5-11H,3-4H2,(H,25,28)(H,31,32)(H2,26,27,29,30)
InChIKeyJMMXJIZBTJUBSZ-UHFFFAOYSA-N
XLogP4.15
TPSA128.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.87
LogP ≤ 54.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid (CID 59353337) is 5-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid is O=C(O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCCc2cnc[nH]2)c1.
What is the InChIKey of 5-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid?
The InChIKey is JMMXJIZBTJUBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN7O2/c22-17-6-14(1-2-18(17)23)29-21-27-10-16(12-5-13(20(31)32)8-24-7-12)19(30-21)26-4-3-15-9-25-11-28-15/h1-2,5-11H,3-4H2,(H,25,28)(H,31,32)(H2,26,27,29,30).
What are the key properties of 5-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid?
5-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid has a molecular weight of 453.87 g/mol, XLogP of 4.15, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 59353337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).