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

C27H27F2N7O3 — CID 122474736

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

N-[3-[5-[2,3-difluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-[1,2]oxazolo[4,3-d]pyrimidin-3-yl]phenyl]prop-2-enamide (PubChem CID 122474736) has the molecular formula C27H27F2N7O3 and a molecular weight of 535.56 g/mol. Its IUPAC name is N-[3-[5-[2,3-difluoro-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-[2,3-difluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-[1,2]oxazolo[4,3-d]pyrimidin-3-yl]phenyl]prop-2-enamide
• PubChem CID: 122474736
• Molecular Formula: C27H27F2N7O3
• Molecular Weight: 535.56 g/mol
• Exact Mass: 535.21
• IUPAC Name: N-[3-[5-[2,3-difluoro-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)c(F)c4F)nc23)c1
• InChI: InChI=1S/C27H27F2N7O3/c1-3-22(37)31-18-6-4-5-17(15-18)26-25-20(34-39-26)16-30-27(33-25)32-19-7-8-21(24(29)23(19)28)36-11-9-35(10-12-36)13-14-38-2/h3-8,15-16H,1,9-14H2,2H3,(H,31,37)(H,32,33)
• InChIKey: GVFVQGUEHJSDML-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 108.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.56
LogP ≤ 5	4.20
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-[2,3-difluoro-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-[2,3-difluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-[1,2]oxazolo[4,3-d]pyrimidin-3-yl]phenyl]prop-2-enamide (CID 122474736) is N-[3-[5-[2,3-difluoro-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-[2,3-difluoro-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-[2,3-difluoro-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)c(F)c4F)nc23)c1.

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

The InChIKey is GVFVQGUEHJSDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N7O3/c1-3-22(37)31-18-6-4-5-17(15-18)26-25-20(34-39-26)16-30-27(33-25)32-19-7-8-21(24(29)23(19)28)36-11-9-35(10-12-36)13-14-38-2/h3-8,15-16H,1,9-14H2,2H3,(H,31,37)(H,32,33).

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

N-[3-[5-[2,3-difluoro-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 535.56 g/mol, XLogP of 4.20, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[2,3-difluoro-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 122474736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).