N-[5-[[6-(2,4-difluorophenoxy)quinazolin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

C29H30F2N6O3 — CID 155680315

About N-[5-[[6-(2,4-difluorophenoxy)quinazolin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

N-[5-[[6-(2,4-difluorophenoxy)quinazolin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 155680315) has the molecular formula C29H30F2N6O3 and a molecular weight of 548.59 g/mol. Its IUPAC name is N-[5-[[6-(2,4-difluorophenoxy)quinazolin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[6-(2,4-difluorophenoxy)quinazolin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 155680315
• Molecular Formula: C29H30F2N6O3
• Molecular Weight: 548.59 g/mol
• Exact Mass: 548.23
• IUPAC Name: N-[5-[[6-(2,4-difluorophenoxy)quinazolin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc3cc(Oc4ccc(F)cc4F)ccc3n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C29H30F2N6O3/c1-6-28(38)33-23-15-24(27(39-5)16-25(23)37(4)12-11-36(2)3)35-29-32-17-18-13-20(8-9-22(18)34-29)40-26-10-7-19(30)14-21(26)31/h6-10,13-17H,1,11-12H2,2-5H3,(H,33,38)(H,32,34,35)
• InChIKey: XVZXHJIRPSLROB-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 91.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.59
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[6-(2,4-difluorophenoxy)quinazolin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[6-(2,4-difluorophenoxy)quinazolin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (CID 155680315) is N-[5-[[6-(2,4-difluorophenoxy)quinazolin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[6-(2,4-difluorophenoxy)quinazolin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[6-(2,4-difluorophenoxy)quinazolin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc3cc(Oc4ccc(F)cc4F)ccc3n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[5-[[6-(2,4-difluorophenoxy)quinazolin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is XVZXHJIRPSLROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N6O3/c1-6-28(38)33-23-15-24(27(39-5)16-25(23)37(4)12-11-36(2)3)35-29-32-17-18-13-20(8-9-22(18)34-29)40-26-10-7-19(30)14-21(26)31/h6-10,13-17H,1,11-12H2,2-5H3,(H,33,38)(H,32,34,35).

What are the key properties of N-[5-[[6-(2,4-difluorophenoxy)quinazolin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

N-[5-[[6-(2,4-difluorophenoxy)quinazolin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 548.59 g/mol, XLogP of 5.57, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[6-(2,4-difluorophenoxy)quinazolin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 155680315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).