N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C23H19FN10O — CID 163280431

About N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 163280431) has the molecular formula C23H19FN10O and a molecular weight of 470.47 g/mol. Its IUPAC name is N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 163280431
• Molecular Formula: C23H19FN10O
• Molecular Weight: 470.47 g/mol
• Exact Mass: 470.17
• IUPAC Name: N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(F)c(Nc2nc(Nc3cnn(C)c3)ncc2-c2ccc3ncnn3c2)c1
• InChI: InChI=1S/C23H19FN10O/c1-3-21(35)29-15-5-6-18(24)19(8-15)31-22-17(14-4-7-20-26-13-28-34(20)11-14)10-25-23(32-22)30-16-9-27-33(2)12-16/h3-13H,1H2,2H3,(H,29,35)(H2,25,30,31,32)
• InChIKey: PCAZTPXOTWHRHZ-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 126.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.47
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 163280431) is N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(F)c(Nc2nc(Nc3cnn(C)c3)ncc2-c2ccc3ncnn3c2)c1.

What is the InChIKey of N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The InChIKey is PCAZTPXOTWHRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN10O/c1-3-21(35)29-15-5-6-18(24)19(8-15)31-22-17(14-4-7-20-26-13-28-34(20)11-14)10-25-23(32-22)30-16-9-27-33(2)12-16/h3-13H,1H2,2H3,(H,29,35)(H2,25,30,31,32).

What are the key properties of N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 470.47 g/mol, XLogP of 3.67, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 163280431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).