N-[2-[[6-(2-chloro-6-iodo-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-fluorophenyl]prop-2-enamide

C25H19ClFIN4O3 — CID 152954744

About N-[2-[[6-(2-chloro-6-iodo-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-fluorophenyl]prop-2-enamide

N-[2-[[6-(2-chloro-6-iodo-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-fluorophenyl]prop-2-enamide (PubChem CID 152954744) has the molecular formula C25H19ClFIN4O3 and a molecular weight of 604.81 g/mol. Its IUPAC name is N-[2-[[6-(2-chloro-6-iodo-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-fluorophenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[6-(2-chloro-6-iodo-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-fluorophenyl]prop-2-enamide
• PubChem CID: 152954744
• Molecular Formula: C25H19ClFIN4O3
• Molecular Weight: 604.81 g/mol
• Exact Mass: 604.02
• IUPAC Name: N-[2-[[6-(2-chloro-6-iodo-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-fluorophenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(F)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3I)ccc2n1
• InChI: InChI=1S/C25H19ClFIN4O3/c1-4-20(33)30-17-7-5-6-15(27)24(17)32-25-29-12-14-10-13(8-9-16(14)31-25)21-22(26)18(34-2)11-19(35-3)23(21)28/h4-12H,1H2,2-3H3,(H,30,33)(H,29,31,32)
• InChIKey: UPKAPYLEANAYPV-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 85.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.81
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-(2-chloro-6-iodo-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-fluorophenyl]prop-2-enamide?

The IUPAC name of N-[2-[[6-(2-chloro-6-iodo-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-fluorophenyl]prop-2-enamide (CID 152954744) is N-[2-[[6-(2-chloro-6-iodo-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-fluorophenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[[6-(2-chloro-6-iodo-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-fluorophenyl]prop-2-enamide?

The canonical SMILES for N-[2-[[6-(2-chloro-6-iodo-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-fluorophenyl]prop-2-enamide is C=CC(=O)Nc1cccc(F)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3I)ccc2n1.

What is the InChIKey of N-[2-[[6-(2-chloro-6-iodo-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-fluorophenyl]prop-2-enamide?

The InChIKey is UPKAPYLEANAYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClFIN4O3/c1-4-20(33)30-17-7-5-6-15(27)24(17)32-25-29-12-14-10-13(8-9-16(14)31-25)21-22(26)18(34-2)11-19(35-3)23(21)28/h4-12H,1H2,2-3H3,(H,30,33)(H,29,31,32).

What are the key properties of N-[2-[[6-(2-chloro-6-iodo-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-fluorophenyl]prop-2-enamide?

N-[2-[[6-(2-chloro-6-iodo-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-fluorophenyl]prop-2-enamide has a molecular weight of 604.81 g/mol, XLogP of 6.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[6-(2-chloro-6-iodo-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-fluorophenyl]prop-2-enamide is sourced from PubChem (CID 152954744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).