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

C21H17ClFN7O2 — CID 59353378

IUPAC5-[2-(3-chloro-4-fluoroanilino)-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESCn1cc(CNc2nc(Nc3ccc(F)c(Cl)c3)ncc2-c2cncc(C(=O)O)c2)cn1
InChIInChI=1S/C21H17ClFN7O2/c1-30-11-12(7-27-30)6-25-19-16(13-4-14(20(31)32)9-24-8-13)10-26-21(29-19)28-15-2-3-18(23)17(22)5-15/h2-5,7-11H,6H2,1H3,(H,31,32)(H2,25,26,28,29)
InChIKeyJBLUDVKNTSSTTM-UHFFFAOYSA-N
MW453.87 g/mol
LogP4.12
Rot. Bonds7

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

5-[2-(3-chloro-4-fluoroanilino)-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid (PubChem CID 59353378) 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-[(1-methylpyrazol-4-yl)methylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(3-chloro-4-fluoroanilino)-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid
PubChem CID59353378
Molecular FormulaC21H17ClFN7O2
Molecular Weight453.87 g/mol
Exact Mass453.11
IUPAC Name5-[2-(3-chloro-4-fluoroanilino)-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESCn1cc(CNc2nc(Nc3ccc(F)c(Cl)c3)ncc2-c2cncc(C(=O)O)c2)cn1
InChIInChI=1S/C21H17ClFN7O2/c1-30-11-12(7-27-30)6-25-19-16(13-4-14(20(31)32)9-24-8-13)10-26-21(29-19)28-15-2-3-18(23)17(22)5-15/h2-5,7-11H,6H2,1H3,(H,31,32)(H2,25,26,28,29)
InChIKeyJBLUDVKNTSSTTM-UHFFFAOYSA-N
XLogP4.12
TPSA117.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.87
LogP ≤ 54.12
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-[(1-methylpyrazol-4-yl)methylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[2-(3-chloro-4-fluoroanilino)-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid (CID 59353378) is 5-[2-(3-chloro-4-fluoroanilino)-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[2-(3-chloro-4-fluoroanilino)-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-(3-chloro-4-fluoroanilino)-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid is Cn1cc(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-[(1-methylpyrazol-4-yl)methylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid?
The InChIKey is JBLUDVKNTSSTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN7O2/c1-30-11-12(7-27-30)6-25-19-16(13-4-14(20(31)32)9-24-8-13)10-26-21(29-19)28-15-2-3-18(23)17(22)5-15/h2-5,7-11H,6H2,1H3,(H,31,32)(H2,25,26,28,29).
What are the key properties of 5-[2-(3-chloro-4-fluoroanilino)-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid?
5-[2-(3-chloro-4-fluoroanilino)-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid has a molecular weight of 453.87 g/mol, XLogP of 4.12, 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-[(1-methylpyrazol-4-yl)methylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 59353378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).