N-[2-fluoro-3-[2-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]anilino]quinazolin-8-yl]phenyl]prop-2-enamide

C29H28F2N6O — CID 134488606

About N-[2-fluoro-3-[2-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]anilino]quinazolin-8-yl]phenyl]prop-2-enamide

N-[2-fluoro-3-[2-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]anilino]quinazolin-8-yl]phenyl]prop-2-enamide (PubChem CID 134488606) has the molecular formula C29H28F2N6O and a molecular weight of 514.58 g/mol. Its IUPAC name is N-[2-fluoro-3-[2-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]anilino]quinazolin-8-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-fluoro-3-[2-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
• PubChem CID: 134488606
• Molecular Formula: C29H28F2N6O
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.23
• IUPAC Name: N-[2-fluoro-3-[2-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(NC5CCN(C)CC5F)cc4)nc23)c1F
• InChI: InChI=1S/C29H28F2N6O/c1-3-26(38)35-25-9-5-7-21(27(25)31)22-8-4-6-18-16-32-29(36-28(18)22)34-20-12-10-19(11-13-20)33-24-14-15-37(2)17-23(24)30/h3-13,16,23-24,33H,1,14-15,17H2,2H3,(H,35,38)(H,32,34,36)
• InChIKey: RACSCGZWVVXEET-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 82.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
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-[2-fluoro-3-[2-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]anilino]quinazolin-8-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[2-fluoro-3-[2-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]anilino]quinazolin-8-yl]phenyl]prop-2-enamide (CID 134488606) is N-[2-fluoro-3-[2-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]anilino]quinazolin-8-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-fluoro-3-[2-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]anilino]quinazolin-8-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-fluoro-3-[2-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]anilino]quinazolin-8-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(NC5CCN(C)CC5F)cc4)nc23)c1F.

What is the InChIKey of N-[2-fluoro-3-[2-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]anilino]quinazolin-8-yl]phenyl]prop-2-enamide?

The InChIKey is RACSCGZWVVXEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N6O/c1-3-26(38)35-25-9-5-7-21(27(25)31)22-8-4-6-18-16-32-29(36-28(18)22)34-20-12-10-19(11-13-20)33-24-14-15-37(2)17-23(24)30/h3-13,16,23-24,33H,1,14-15,17H2,2H3,(H,35,38)(H,32,34,36).

What are the key properties of N-[2-fluoro-3-[2-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]anilino]quinazolin-8-yl]phenyl]prop-2-enamide?

N-[2-fluoro-3-[2-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]anilino]quinazolin-8-yl]phenyl]prop-2-enamide has a molecular weight of 514.58 g/mol, XLogP of 5.76, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-fluoro-3-[2-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]anilino]quinazolin-8-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 134488606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).