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

C25H26ClFN6O3 — CID 59353874

IUPAC5-[2-(3-chloro-4-fluoroanilino)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2N2CCC(N3CCOCC3)CC2)c1
InChIInChI=1S/C25H26ClFN6O3/c26-21-12-18(1-2-22(21)27)30-25-29-15-20(16-11-17(24(34)35)14-28-13-16)23(31-25)33-5-3-19(4-6-33)32-7-9-36-10-8-32/h1-2,11-15,19H,3-10H2,(H,34,35)(H,29,30,31)
InChIKeyDPZZTYTYMWWCDG-UHFFFAOYSA-N
MW512.97 g/mol
LogP4.07
Rot. Bonds6

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

5-[2-(3-chloro-4-fluoroanilino)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid (PubChem CID 59353874) has the molecular formula C25H26ClFN6O3 and a molecular weight of 512.97 g/mol. Its IUPAC name is 5-[2-(3-chloro-4-fluoroanilino)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(3-chloro-4-fluoroanilino)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid
PubChem CID59353874
Molecular FormulaC25H26ClFN6O3
Molecular Weight512.97 g/mol
Exact Mass512.17
IUPAC Name5-[2-(3-chloro-4-fluoroanilino)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2N2CCC(N3CCOCC3)CC2)c1
InChIInChI=1S/C25H26ClFN6O3/c26-21-12-18(1-2-22(21)27)30-25-29-15-20(16-11-17(24(34)35)14-28-13-16)23(31-25)33-5-3-19(4-6-33)32-7-9-36-10-8-32/h1-2,11-15,19H,3-10H2,(H,34,35)(H,29,30,31)
InChIKeyDPZZTYTYMWWCDG-UHFFFAOYSA-N
XLogP4.07
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.97
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-chloro-4-fluoroanilino)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[2-(3-chloro-4-fluoroanilino)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid (CID 59353874) is 5-[2-(3-chloro-4-fluoroanilino)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[2-(3-chloro-4-fluoroanilino)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-(3-chloro-4-fluoroanilino)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid is O=C(O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2N2CCC(N3CCOCC3)CC2)c1.
What is the InChIKey of 5-[2-(3-chloro-4-fluoroanilino)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid?
The InChIKey is DPZZTYTYMWWCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN6O3/c26-21-12-18(1-2-22(21)27)30-25-29-15-20(16-11-17(24(34)35)14-28-13-16)23(31-25)33-5-3-19(4-6-33)32-7-9-36-10-8-32/h1-2,11-15,19H,3-10H2,(H,34,35)(H,29,30,31).
What are the key properties of 5-[2-(3-chloro-4-fluoroanilino)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid?
5-[2-(3-chloro-4-fluoroanilino)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid has a molecular weight of 512.97 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-chloro-4-fluoroanilino)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 59353874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).