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

C22H17ClFN7O2 — CID 59354282

IUPAC5-[2-(3-chloro-4-fluoroanilino)-4-[(5-methylpyrazin-2-yl)methylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESCc1cnc(CNc2nc(Nc3ccc(F)c(Cl)c3)ncc2-c2cncc(C(=O)O)c2)cn1
InChIInChI=1S/C22H17ClFN7O2/c1-12-6-27-16(9-26-12)10-28-20-17(13-4-14(21(32)33)8-25-7-13)11-29-22(31-20)30-15-2-3-19(24)18(23)5-15/h2-9,11H,10H2,1H3,(H,32,33)(H2,28,29,30,31)
InChIKeyTXTVUYBIDLTBHM-UHFFFAOYSA-N
MW465.88 g/mol
LogP4.48
Rot. Bonds7

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

5-[2-(3-chloro-4-fluoroanilino)-4-[(5-methylpyrazin-2-yl)methylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid (PubChem CID 59354282) has the molecular formula C22H17ClFN7O2 and a molecular weight of 465.88 g/mol. Its IUPAC name is 5-[2-(3-chloro-4-fluoroanilino)-4-[(5-methylpyrazin-2-yl)methylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(3-chloro-4-fluoroanilino)-4-[(5-methylpyrazin-2-yl)methylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid
PubChem CID59354282
Molecular FormulaC22H17ClFN7O2
Molecular Weight465.88 g/mol
Exact Mass465.11
IUPAC Name5-[2-(3-chloro-4-fluoroanilino)-4-[(5-methylpyrazin-2-yl)methylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESCc1cnc(CNc2nc(Nc3ccc(F)c(Cl)c3)ncc2-c2cncc(C(=O)O)c2)cn1
InChIInChI=1S/C22H17ClFN7O2/c1-12-6-27-16(9-26-12)10-28-20-17(13-4-14(21(32)33)8-25-7-13)11-29-22(31-20)30-15-2-3-19(24)18(23)5-15/h2-9,11H,10H2,1H3,(H,32,33)(H2,28,29,30,31)
InChIKeyTXTVUYBIDLTBHM-UHFFFAOYSA-N
XLogP4.48
TPSA125.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.88
LogP ≤ 54.48
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-[(5-methylpyrazin-2-yl)methylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[2-(3-chloro-4-fluoroanilino)-4-[(5-methylpyrazin-2-yl)methylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid (CID 59354282) is 5-[2-(3-chloro-4-fluoroanilino)-4-[(5-methylpyrazin-2-yl)methylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[2-(3-chloro-4-fluoroanilino)-4-[(5-methylpyrazin-2-yl)methylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-(3-chloro-4-fluoroanilino)-4-[(5-methylpyrazin-2-yl)methylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid is Cc1cnc(CNc2nc(Nc3ccc(F)c(Cl)c3)ncc2-c2cncc(C(=O)O)c2)cn1.
What is the InChIKey of 5-[2-(3-chloro-4-fluoroanilino)-4-[(5-methylpyrazin-2-yl)methylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid?
The InChIKey is TXTVUYBIDLTBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN7O2/c1-12-6-27-16(9-26-12)10-28-20-17(13-4-14(21(32)33)8-25-7-13)11-29-22(31-20)30-15-2-3-19(24)18(23)5-15/h2-9,11H,10H2,1H3,(H,32,33)(H2,28,29,30,31).
What are the key properties of 5-[2-(3-chloro-4-fluoroanilino)-4-[(5-methylpyrazin-2-yl)methylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid?
5-[2-(3-chloro-4-fluoroanilino)-4-[(5-methylpyrazin-2-yl)methylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid has a molecular weight of 465.88 g/mol, XLogP of 4.48, 7 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-[(5-methylpyrazin-2-yl)methylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 59354282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).