1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-(trifluoromethyl)phenyl]but-3-en-2-one

C23H22F3N5O2 — CID 147919274

About 1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-(trifluoromethyl)phenyl]but-3-en-2-one

1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-(trifluoromethyl)phenyl]but-3-en-2-one (PubChem CID 147919274) has the molecular formula C23H22F3N5O2 and a molecular weight of 457.46 g/mol. Its IUPAC name is 1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-(trifluoromethyl)phenyl]but-3-en-2-one.

Molecular Properties

• Compound Name: 1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-(trifluoromethyl)phenyl]but-3-en-2-one
• PubChem CID: 147919274
• Molecular Formula: C23H22F3N5O2
• Molecular Weight: 457.46 g/mol
• Exact Mass: 457.17
• IUPAC Name: 1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-(trifluoromethyl)phenyl]but-3-en-2-one
• SMILES: C=CC(=O)Cc1cc(C(F)(F)F)ccc1Nc1nc(Nc2cc(OC)ncc2C)ncc1C
• InChI: InChI=1S/C23H22F3N5O2/c1-5-17(32)9-15-8-16(23(24,25)26)6-7-18(15)29-21-14(3)12-28-22(31-21)30-19-10-20(33-4)27-11-13(19)2/h5-8,10-12H,1,9H2,2-4H3,(H2,27,28,29,30,31)
• InChIKey: IHRXAXKPZIXIEP-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 89.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.46
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-(trifluoromethyl)phenyl]but-3-en-2-one?

The IUPAC name of 1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-(trifluoromethyl)phenyl]but-3-en-2-one (CID 147919274) is 1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-(trifluoromethyl)phenyl]but-3-en-2-one.

What is the SMILES notation for 1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-(trifluoromethyl)phenyl]but-3-en-2-one?

The canonical SMILES for 1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-(trifluoromethyl)phenyl]but-3-en-2-one is C=CC(=O)Cc1cc(C(F)(F)F)ccc1Nc1nc(Nc2cc(OC)ncc2C)ncc1C.

What is the InChIKey of 1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-(trifluoromethyl)phenyl]but-3-en-2-one?

The InChIKey is IHRXAXKPZIXIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O2/c1-5-17(32)9-15-8-16(23(24,25)26)6-7-18(15)29-21-14(3)12-28-22(31-21)30-19-10-20(33-4)27-11-13(19)2/h5-8,10-12H,1,9H2,2-4H3,(H2,27,28,29,30,31).

What are the key properties of 1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-(trifluoromethyl)phenyl]but-3-en-2-one?

1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-(trifluoromethyl)phenyl]but-3-en-2-one has a molecular weight of 457.46 g/mol, XLogP of 5.30, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-(trifluoromethyl)phenyl]but-3-en-2-one is sourced from PubChem (CID 147919274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).