N-[3-[2-amino-6-[(3R)-3-fluoro-4-pyridin-2-yloxycyclohexyl]quinazolin-8-yl]phenyl]prop-2-enamide

C28H26FN5O2 — CID 167083040

About N-[3-[2-amino-6-[(3R)-3-fluoro-4-pyridin-2-yloxycyclohexyl]quinazolin-8-yl]phenyl]prop-2-enamide

N-[3-[2-amino-6-[(3R)-3-fluoro-4-pyridin-2-yloxycyclohexyl]quinazolin-8-yl]phenyl]prop-2-enamide (PubChem CID 167083040) has the molecular formula C28H26FN5O2 and a molecular weight of 483.55 g/mol. Its IUPAC name is N-[3-[2-amino-6-[(3R)-3-fluoro-4-pyridin-2-yloxycyclohexyl]quinazolin-8-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[2-amino-6-[(3R)-3-fluoro-4-pyridin-2-yloxycyclohexyl]quinazolin-8-yl]phenyl]prop-2-enamide
• PubChem CID: 167083040
• Molecular Formula: C28H26FN5O2
• Molecular Weight: 483.55 g/mol
• Exact Mass: 483.21
• IUPAC Name: N-[3-[2-amino-6-[(3R)-3-fluoro-4-pyridin-2-yloxycyclohexyl]quinazolin-8-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(-c2cc(C3CCC(Oc4ccccn4)[C@H](F)C3)cc3cnc(N)nc23)c1
• InChI: InChI=1S/C28H26FN5O2/c1-2-25(35)33-21-7-5-6-18(13-21)22-14-19(12-20-16-32-28(30)34-27(20)22)17-9-10-24(23(29)15-17)36-26-8-3-4-11-31-26/h2-8,11-14,16-17,23-24H,1,9-10,15H2,(H,33,35)(H2,30,32,34)/t17?,23-,24?/m1/s1
• InChIKey: AFKLBVUXCSSKFC-OVOLAFONSA-N
• XLogP: 5.45
• TPSA: 103.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.55
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-amino-6-[(3R)-3-fluoro-4-pyridin-2-yloxycyclohexyl]quinazolin-8-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[2-amino-6-[(3R)-3-fluoro-4-pyridin-2-yloxycyclohexyl]quinazolin-8-yl]phenyl]prop-2-enamide (CID 167083040) is N-[3-[2-amino-6-[(3R)-3-fluoro-4-pyridin-2-yloxycyclohexyl]quinazolin-8-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[2-amino-6-[(3R)-3-fluoro-4-pyridin-2-yloxycyclohexyl]quinazolin-8-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[2-amino-6-[(3R)-3-fluoro-4-pyridin-2-yloxycyclohexyl]quinazolin-8-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2cc(C3CCC(Oc4ccccn4)[C@H](F)C3)cc3cnc(N)nc23)c1.

What is the InChIKey of N-[3-[2-amino-6-[(3R)-3-fluoro-4-pyridin-2-yloxycyclohexyl]quinazolin-8-yl]phenyl]prop-2-enamide?

The InChIKey is AFKLBVUXCSSKFC-OVOLAFONSA-N. The full InChI is InChI=1S/C28H26FN5O2/c1-2-25(35)33-21-7-5-6-18(13-21)22-14-19(12-20-16-32-28(30)34-27(20)22)17-9-10-24(23(29)15-17)36-26-8-3-4-11-31-26/h2-8,11-14,16-17,23-24H,1,9-10,15H2,(H,33,35)(H2,30,32,34)/t17?,23-,24?/m1/s1.

What are the key properties of N-[3-[2-amino-6-[(3R)-3-fluoro-4-pyridin-2-yloxycyclohexyl]quinazolin-8-yl]phenyl]prop-2-enamide?

N-[3-[2-amino-6-[(3R)-3-fluoro-4-pyridin-2-yloxycyclohexyl]quinazolin-8-yl]phenyl]prop-2-enamide has a molecular weight of 483.55 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-amino-6-[(3R)-3-fluoro-4-pyridin-2-yloxycyclohexyl]quinazolin-8-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 167083040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).