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

C23H24ClFN6O3 — CID 59353599

IUPAC5-[2-(3-chloro-4-fluoroanilino)-4-(3-morpholin-4-ylpropylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCCCN2CCOCC2)c1
InChIInChI=1S/C23H24ClFN6O3/c24-19-11-17(2-3-20(19)25)29-23-28-14-18(15-10-16(22(32)33)13-26-12-15)21(30-23)27-4-1-5-31-6-8-34-9-7-31/h2-3,10-14H,1,4-9H2,(H,32,33)(H2,27,28,29,30)
InChIKeyAZIPUQUMJMEBIH-UHFFFAOYSA-N
MW486.94 g/mol
LogP3.91
Rot. Bonds9

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

5-[2-(3-chloro-4-fluoroanilino)-4-(3-morpholin-4-ylpropylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid (PubChem CID 59353599) has the molecular formula C23H24ClFN6O3 and a molecular weight of 486.94 g/mol. Its IUPAC name is 5-[2-(3-chloro-4-fluoroanilino)-4-(3-morpholin-4-ylpropylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(3-chloro-4-fluoroanilino)-4-(3-morpholin-4-ylpropylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid
PubChem CID59353599
Molecular FormulaC23H24ClFN6O3
Molecular Weight486.94 g/mol
Exact Mass486.16
IUPAC Name5-[2-(3-chloro-4-fluoroanilino)-4-(3-morpholin-4-ylpropylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCCCN2CCOCC2)c1
InChIInChI=1S/C23H24ClFN6O3/c24-19-11-17(2-3-20(19)25)29-23-28-14-18(15-10-16(22(32)33)13-26-12-15)21(30-23)27-4-1-5-31-6-8-34-9-7-31/h2-3,10-14H,1,4-9H2,(H,32,33)(H2,27,28,29,30)
InChIKeyAZIPUQUMJMEBIH-UHFFFAOYSA-N
XLogP3.91
TPSA112.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.94
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-chloro-4-fluoroanilino)-4-(3-morpholin-4-ylpropylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[2-(3-chloro-4-fluoroanilino)-4-(3-morpholin-4-ylpropylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid (CID 59353599) is 5-[2-(3-chloro-4-fluoroanilino)-4-(3-morpholin-4-ylpropylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[2-(3-chloro-4-fluoroanilino)-4-(3-morpholin-4-ylpropylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-(3-chloro-4-fluoroanilino)-4-(3-morpholin-4-ylpropylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid is O=C(O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCCCN2CCOCC2)c1.
What is the InChIKey of 5-[2-(3-chloro-4-fluoroanilino)-4-(3-morpholin-4-ylpropylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid?
The InChIKey is AZIPUQUMJMEBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN6O3/c24-19-11-17(2-3-20(19)25)29-23-28-14-18(15-10-16(22(32)33)13-26-12-15)21(30-23)27-4-1-5-31-6-8-34-9-7-31/h2-3,10-14H,1,4-9H2,(H,32,33)(H2,27,28,29,30).
What are the key properties of 5-[2-(3-chloro-4-fluoroanilino)-4-(3-morpholin-4-ylpropylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid?
5-[2-(3-chloro-4-fluoroanilino)-4-(3-morpholin-4-ylpropylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid has a molecular weight of 486.94 g/mol, XLogP of 3.91, 9 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-(3-morpholin-4-ylpropylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 59353599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).