N-[3-[5-[2-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-[1,2]oxazolo[4,3-d]pyrimidin-3-yl]phenyl]prop-2-enamide

C27H28FN7O3 — CID 122475236

About N-[3-[5-[2-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-[1,2]oxazolo[4,3-d]pyrimidin-3-yl]phenyl]prop-2-enamide

N-[3-[5-[2-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-[1,2]oxazolo[4,3-d]pyrimidin-3-yl]phenyl]prop-2-enamide (PubChem CID 122475236) has the molecular formula C27H28FN7O3 and a molecular weight of 517.57 g/mol. Its IUPAC name is N-[3-[5-[2-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-[1,2]oxazolo[4,3-d]pyrimidin-3-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[5-[2-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-[1,2]oxazolo[4,3-d]pyrimidin-3-yl]phenyl]prop-2-enamide
• PubChem CID: 122475236
• Molecular Formula: C27H28FN7O3
• Molecular Weight: 517.57 g/mol
• Exact Mass: 517.22
• IUPAC Name: N-[3-[5-[2-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-[1,2]oxazolo[4,3-d]pyrimidin-3-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(-c2onc3cnc(Nc4ccc(N5CCN(CCOC)CC5)cc4F)nc23)c1
• InChI: InChI=1S/C27H28FN7O3/c1-3-24(36)30-19-6-4-5-18(15-19)26-25-23(33-38-26)17-29-27(32-25)31-22-8-7-20(16-21(22)28)35-11-9-34(10-12-35)13-14-37-2/h3-8,15-17H,1,9-14H2,2H3,(H,30,36)(H,31,32)
• InChIKey: KFFRSKLNVPZOMD-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 108.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.57
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-[1,2]oxazolo[4,3-d]pyrimidin-3-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[5-[2-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-[1,2]oxazolo[4,3-d]pyrimidin-3-yl]phenyl]prop-2-enamide (CID 122475236) is N-[3-[5-[2-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-[1,2]oxazolo[4,3-d]pyrimidin-3-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[5-[2-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-[1,2]oxazolo[4,3-d]pyrimidin-3-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[5-[2-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-[1,2]oxazolo[4,3-d]pyrimidin-3-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2onc3cnc(Nc4ccc(N5CCN(CCOC)CC5)cc4F)nc23)c1.

What is the InChIKey of N-[3-[5-[2-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-[1,2]oxazolo[4,3-d]pyrimidin-3-yl]phenyl]prop-2-enamide?

The InChIKey is KFFRSKLNVPZOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7O3/c1-3-24(36)30-19-6-4-5-18(15-19)26-25-23(33-38-26)17-29-27(32-25)31-22-8-7-20(16-21(22)28)35-11-9-34(10-12-35)13-14-37-2/h3-8,15-17H,1,9-14H2,2H3,(H,30,36)(H,31,32).

What are the key properties of N-[3-[5-[2-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-[1,2]oxazolo[4,3-d]pyrimidin-3-yl]phenyl]prop-2-enamide?

N-[3-[5-[2-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-[1,2]oxazolo[4,3-d]pyrimidin-3-yl]phenyl]prop-2-enamide has a molecular weight of 517.57 g/mol, XLogP of 4.06, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[2-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-[1,2]oxazolo[4,3-d]pyrimidin-3-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 122475236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).