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

C23H18ClFN6O2 — CID 59353494

IUPAC5-[2-(3-chloro-4-fluoroanilino)-4-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCCc2ccncc2)c1
InChIInChI=1S/C23H18ClFN6O2/c24-19-10-17(1-2-20(19)25)30-23-29-13-18(15-9-16(22(32)33)12-27-11-15)21(31-23)28-8-5-14-3-6-26-7-4-14/h1-4,6-7,9-13H,5,8H2,(H,32,33)(H2,28,29,30,31)
InChIKeyPCMBDQRYMIAICU-UHFFFAOYSA-N
MW464.89 g/mol
LogP4.82
Rot. Bonds8

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

5-[2-(3-chloro-4-fluoroanilino)-4-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid (PubChem CID 59353494) has the molecular formula C23H18ClFN6O2 and a molecular weight of 464.89 g/mol. Its IUPAC name is 5-[2-(3-chloro-4-fluoroanilino)-4-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(3-chloro-4-fluoroanilino)-4-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid
PubChem CID59353494
Molecular FormulaC23H18ClFN6O2
Molecular Weight464.89 g/mol
Exact Mass464.12
IUPAC Name5-[2-(3-chloro-4-fluoroanilino)-4-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCCc2ccncc2)c1
InChIInChI=1S/C23H18ClFN6O2/c24-19-10-17(1-2-20(19)25)30-23-29-13-18(15-9-16(22(32)33)12-27-11-15)21(31-23)28-8-5-14-3-6-26-7-4-14/h1-4,6-7,9-13H,5,8H2,(H,32,33)(H2,28,29,30,31)
InChIKeyPCMBDQRYMIAICU-UHFFFAOYSA-N
XLogP4.82
TPSA112.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.89
LogP ≤ 54.82
H-Bond Donors ≤ 53
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-pyridin-4-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[2-(3-chloro-4-fluoroanilino)-4-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid (CID 59353494) is 5-[2-(3-chloro-4-fluoroanilino)-4-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[2-(3-chloro-4-fluoroanilino)-4-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-(3-chloro-4-fluoroanilino)-4-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid is O=C(O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCCc2ccncc2)c1.
What is the InChIKey of 5-[2-(3-chloro-4-fluoroanilino)-4-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid?
The InChIKey is PCMBDQRYMIAICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN6O2/c24-19-10-17(1-2-20(19)25)30-23-29-13-18(15-9-16(22(32)33)12-27-11-15)21(31-23)28-8-5-14-3-6-26-7-4-14/h1-4,6-7,9-13H,5,8H2,(H,32,33)(H2,28,29,30,31).
What are the key properties of 5-[2-(3-chloro-4-fluoroanilino)-4-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid?
5-[2-(3-chloro-4-fluoroanilino)-4-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid has a molecular weight of 464.89 g/mol, XLogP of 4.82, 8 rotatable bonds, 3 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-pyridin-4-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 59353494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).