N-ethyl-N-[3-[[6-[2-[(4-methoxyphenyl)methoxy]-4-methyl-3-pyridinyl]quinazolin-2-yl]amino]phenyl]prop-2-enamide

C33H31N5O3 — CID 162699491

About N-ethyl-N-[3-[[6-[2-[(4-methoxyphenyl)methoxy]-4-methyl-3-pyridinyl]quinazolin-2-yl]amino]phenyl]prop-2-enamide

N-ethyl-N-[3-[[6-[2-[(4-methoxyphenyl)methoxy]-4-methyl-3-pyridinyl]quinazolin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 162699491) has the molecular formula C33H31N5O3 and a molecular weight of 545.64 g/mol. Its IUPAC name is N-ethyl-N-[3-[[6-[2-[(4-methoxyphenyl)methoxy]-4-methyl-3-pyridinyl]quinazolin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-ethyl-N-[3-[[6-[2-[(4-methoxyphenyl)methoxy]-4-methyl-3-pyridinyl]quinazolin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 162699491
• Molecular Formula: C33H31N5O3
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.24
• IUPAC Name: N-ethyl-N-[3-[[6-[2-[(4-methoxyphenyl)methoxy]-4-methyl-3-pyridinyl]quinazolin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)N(CC)c1cccc(Nc2ncc3cc(-c4c(C)ccnc4OCc4ccc(OC)cc4)ccc3n2)c1
• InChI: InChI=1S/C33H31N5O3/c1-5-30(39)38(6-2)27-9-7-8-26(19-27)36-33-35-20-25-18-24(12-15-29(25)37-33)31-22(3)16-17-34-32(31)41-21-23-10-13-28(40-4)14-11-23/h5,7-20H,1,6,21H2,2-4H3,(H,35,36,37)
• InChIKey: XSWHYFPTSDLTAQ-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 89.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[3-[[6-[2-[(4-methoxyphenyl)methoxy]-4-methyl-3-pyridinyl]quinazolin-2-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-ethyl-N-[3-[[6-[2-[(4-methoxyphenyl)methoxy]-4-methyl-3-pyridinyl]quinazolin-2-yl]amino]phenyl]prop-2-enamide (CID 162699491) is N-ethyl-N-[3-[[6-[2-[(4-methoxyphenyl)methoxy]-4-methyl-3-pyridinyl]quinazolin-2-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-ethyl-N-[3-[[6-[2-[(4-methoxyphenyl)methoxy]-4-methyl-3-pyridinyl]quinazolin-2-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-ethyl-N-[3-[[6-[2-[(4-methoxyphenyl)methoxy]-4-methyl-3-pyridinyl]quinazolin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)N(CC)c1cccc(Nc2ncc3cc(-c4c(C)ccnc4OCc4ccc(OC)cc4)ccc3n2)c1.

What is the InChIKey of N-ethyl-N-[3-[[6-[2-[(4-methoxyphenyl)methoxy]-4-methyl-3-pyridinyl]quinazolin-2-yl]amino]phenyl]prop-2-enamide?

The InChIKey is XSWHYFPTSDLTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N5O3/c1-5-30(39)38(6-2)27-9-7-8-26(19-27)36-33-35-20-25-18-24(12-15-29(25)37-33)31-22(3)16-17-34-32(31)41-21-23-10-13-28(40-4)14-11-23/h5,7-20H,1,6,21H2,2-4H3,(H,35,36,37).

What are the key properties of N-ethyl-N-[3-[[6-[2-[(4-methoxyphenyl)methoxy]-4-methyl-3-pyridinyl]quinazolin-2-yl]amino]phenyl]prop-2-enamide?

N-ethyl-N-[3-[[6-[2-[(4-methoxyphenyl)methoxy]-4-methyl-3-pyridinyl]quinazolin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 545.64 g/mol, XLogP of 6.87, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N-[3-[[6-[2-[(4-methoxyphenyl)methoxy]-4-methyl-3-pyridinyl]quinazolin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 162699491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).