N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(2-methyl-4-pyridinyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C23H21FN8O — CID 163280854

About N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(2-methyl-4-pyridinyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(2-methyl-4-pyridinyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 163280854) has the molecular formula C23H21FN8O and a molecular weight of 444.47 g/mol. Its IUPAC name is N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(2-methyl-4-pyridinyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(2-methyl-4-pyridinyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 163280854
• Molecular Formula: C23H21FN8O
• Molecular Weight: 444.47 g/mol
• Exact Mass: 444.18
• IUPAC Name: N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(2-methyl-4-pyridinyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(F)c(Nc2nc(Nc3cnn(C)c3)ncc2-c2ccnc(C)c2)c1
• InChI: InChI=1S/C23H21FN8O/c1-4-21(33)28-16-5-6-19(24)20(10-16)30-22-18(15-7-8-25-14(2)9-15)12-26-23(31-22)29-17-11-27-32(3)13-17/h4-13H,1H2,2-3H3,(H,28,33)(H2,26,29,30,31)
• InChIKey: HHLZEJYXTIXQHS-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 109.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.47
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-(2-methyl-4-pyridinyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(2-methyl-4-pyridinyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 163280854) is N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(2-methyl-4-pyridinyl)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-(2-methyl-4-pyridinyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(2-methyl-4-pyridinyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(F)c(Nc2nc(Nc3cnn(C)c3)ncc2-c2ccnc(C)c2)c1.

What is the InChIKey of N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(2-methyl-4-pyridinyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The InChIKey is HHLZEJYXTIXQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN8O/c1-4-21(33)28-16-5-6-19(24)20(10-16)30-22-18(15-7-8-25-14(2)9-15)12-26-23(31-22)29-17-11-27-32(3)13-17/h4-13H,1H2,2-3H3,(H,28,33)(H2,26,29,30,31).

What are the key properties of N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(2-methyl-4-pyridinyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(2-methyl-4-pyridinyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 444.47 g/mol, XLogP of 4.33, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(2-methyl-4-pyridinyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 163280854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).