1-[6-[[4-[3-cyclobutyl-4-(pyridin-2-ylmethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one

C31H29FN6O3 — CID 163842516

About 1-[6-[[4-[3-cyclobutyl-4-(pyridin-2-ylmethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one

1-[6-[[4-[3-cyclobutyl-4-(pyridin-2-ylmethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one (PubChem CID 163842516) has the molecular formula C31H29FN6O3 and a molecular weight of 552.61 g/mol. Its IUPAC name is 1-[6-[[4-[3-cyclobutyl-4-(pyridin-2-ylmethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[6-[[4-[3-cyclobutyl-4-(pyridin-2-ylmethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one
• PubChem CID: 163842516
• Molecular Formula: C31H29FN6O3
• Molecular Weight: 552.61 g/mol
• Exact Mass: 552.23
• IUPAC Name: 1-[6-[[4-[3-cyclobutyl-4-(pyridin-2-ylmethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCOc2ccc(Nc3ncc(F)c(Nc4ccc(OCc5ccccn5)c(C5CCC5)c4)n3)cc21
• InChI: InChI=1S/C31H29FN6O3/c1-2-29(39)38-14-15-40-28-12-10-22(17-26(28)38)36-31-34-18-25(32)30(37-31)35-21-9-11-27(24(16-21)20-6-5-7-20)41-19-23-8-3-4-13-33-23/h2-4,8-13,16-18,20H,1,5-7,14-15,19H2,(H2,34,35,36,37)
• InChIKey: ONFOPKIMXVFGRQ-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 101.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.61
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
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 1-[6-[[4-[3-cyclobutyl-4-(pyridin-2-ylmethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one?

The IUPAC name of 1-[6-[[4-[3-cyclobutyl-4-(pyridin-2-ylmethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one (CID 163842516) is 1-[6-[[4-[3-cyclobutyl-4-(pyridin-2-ylmethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[6-[[4-[3-cyclobutyl-4-(pyridin-2-ylmethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one?

The canonical SMILES for 1-[6-[[4-[3-cyclobutyl-4-(pyridin-2-ylmethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one is C=CC(=O)N1CCOc2ccc(Nc3ncc(F)c(Nc4ccc(OCc5ccccn5)c(C5CCC5)c4)n3)cc21.

What is the InChIKey of 1-[6-[[4-[3-cyclobutyl-4-(pyridin-2-ylmethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one?

The InChIKey is ONFOPKIMXVFGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN6O3/c1-2-29(39)38-14-15-40-28-12-10-22(17-26(28)38)36-31-34-18-25(32)30(37-31)35-21-9-11-27(24(16-21)20-6-5-7-20)41-19-23-8-3-4-13-33-23/h2-4,8-13,16-18,20H,1,5-7,14-15,19H2,(H2,34,35,36,37).

What are the key properties of 1-[6-[[4-[3-cyclobutyl-4-(pyridin-2-ylmethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one?

1-[6-[[4-[3-cyclobutyl-4-(pyridin-2-ylmethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one has a molecular weight of 552.61 g/mol, XLogP of 6.26, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[4-[3-cyclobutyl-4-(pyridin-2-ylmethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one is sourced from PubChem (CID 163842516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).