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

C27H22ClFN6O3 — CID 59174523

About 1-[6-[[4-[3-chloro-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-chloro-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 59174523) has the molecular formula C27H22ClFN6O3 and a molecular weight of 532.96 g/mol. Its IUPAC name is 1-[6-[[4-[3-chloro-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-chloro-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: 59174523
• Molecular Formula: C27H22ClFN6O3
• Molecular Weight: 532.96 g/mol
• Exact Mass: 532.14
• IUPAC Name: 1-[6-[[4-[3-chloro-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(Cl)c4)n3)cc21
• InChI: InChI=1S/C27H22ClFN6O3/c1-2-25(36)35-11-12-37-24-9-7-18(14-22(24)35)33-27-31-15-21(29)26(34-27)32-17-6-8-23(20(28)13-17)38-16-19-5-3-4-10-30-19/h2-10,13-15H,1,11-12,16H2,(H2,31,32,33,34)
• InChIKey: PWYIKLPJEMQGTI-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 101.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.96
LogP ≤ 5	5.64
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-chloro-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-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one (CID 59174523) is 1-[6-[[4-[3-chloro-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-chloro-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-chloro-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(Cl)c4)n3)cc21.

What is the InChIKey of 1-[6-[[4-[3-chloro-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 PWYIKLPJEMQGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClFN6O3/c1-2-25(36)35-11-12-37-24-9-7-18(14-22(24)35)33-27-31-15-21(29)26(34-27)32-17-6-8-23(20(28)13-17)38-16-19-5-3-4-10-30-19/h2-10,13-15H,1,11-12,16H2,(H2,31,32,33,34).

What are the key properties of 1-[6-[[4-[3-chloro-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-chloro-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 532.96 g/mol, XLogP of 5.64, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[4-[3-chloro-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 59174523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).