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

C34H31N5O3 — CID 162699496

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

N-ethyl-N-[3-[[6-[2-[(4-methoxyphenyl)methoxy]-4-methyl-3-pyridinyl]quinazolin-2-yl]amino]phenyl]but-2-ynamide (PubChem CID 162699496) has the molecular formula C34H31N5O3 and a molecular weight of 557.65 g/mol. Its IUPAC name is N-ethyl-N-[3-[[6-[2-[(4-methoxyphenyl)methoxy]-4-methyl-3-pyridinyl]quinazolin-2-yl]amino]phenyl]but-2-ynamide.

Molecular Properties

• Compound Name: N-ethyl-N-[3-[[6-[2-[(4-methoxyphenyl)methoxy]-4-methyl-3-pyridinyl]quinazolin-2-yl]amino]phenyl]but-2-ynamide
• PubChem CID: 162699496
• Molecular Formula: C34H31N5O3
• Molecular Weight: 557.65 g/mol
• Exact Mass: 557.24
• IUPAC Name: N-ethyl-N-[3-[[6-[2-[(4-methoxyphenyl)methoxy]-4-methyl-3-pyridinyl]quinazolin-2-yl]amino]phenyl]but-2-ynamide
• SMILES: CC#CC(=O)N(CC)c1cccc(Nc2ncc3cc(-c4c(C)ccnc4OCc4ccc(OC)cc4)ccc3n2)c1
• InChI: InChI=1S/C34H31N5O3/c1-5-8-31(40)39(6-2)28-10-7-9-27(20-28)37-34-36-21-26-19-25(13-16-30(26)38-34)32-23(3)17-18-35-33(32)42-22-24-11-14-29(41-4)15-12-24/h7,9-21H,6,22H2,1-4H3,(H,36,37,38)
• InChIKey: NDMUQIVMFOTXSF-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 89.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.65
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', '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]but-2-ynamide?

The IUPAC name of N-ethyl-N-[3-[[6-[2-[(4-methoxyphenyl)methoxy]-4-methyl-3-pyridinyl]quinazolin-2-yl]amino]phenyl]but-2-ynamide (CID 162699496) is N-ethyl-N-[3-[[6-[2-[(4-methoxyphenyl)methoxy]-4-methyl-3-pyridinyl]quinazolin-2-yl]amino]phenyl]but-2-ynamide.

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

The canonical SMILES for N-ethyl-N-[3-[[6-[2-[(4-methoxyphenyl)methoxy]-4-methyl-3-pyridinyl]quinazolin-2-yl]amino]phenyl]but-2-ynamide is CC#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]but-2-ynamide?

The InChIKey is NDMUQIVMFOTXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N5O3/c1-5-8-31(40)39(6-2)28-10-7-9-27(20-28)37-34-36-21-26-19-25(13-16-30(26)38-34)32-23(3)17-18-35-33(32)42-22-24-11-14-29(41-4)15-12-24/h7,9-21H,6,22H2,1-4H3,(H,36,37,38).

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

N-ethyl-N-[3-[[6-[2-[(4-methoxyphenyl)methoxy]-4-methyl-3-pyridinyl]quinazolin-2-yl]amino]phenyl]but-2-ynamide has a molecular weight of 557.65 g/mol, XLogP of 6.71, 9 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]but-2-ynamide is sourced from PubChem (CID 162699496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).