1-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]-4-methylpiperazin-1-yl]-2-hydroxyethanone

C28H29ClN6O4 — CID 73048998

About 1-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]-4-methylpiperazin-1-yl]-2-hydroxyethanone

1-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]-4-methylpiperazin-1-yl]-2-hydroxyethanone (PubChem CID 73048998) has the molecular formula C28H29ClN6O4 and a molecular weight of 549.03 g/mol. Its IUPAC name is 1-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]-4-methylpiperazin-1-yl]-2-hydroxyethanone.

Molecular Properties

• Compound Name: 1-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]-4-methylpiperazin-1-yl]-2-hydroxyethanone
• PubChem CID: 73048998
• Molecular Formula: C28H29ClN6O4
• Molecular Weight: 549.03 g/mol
• Exact Mass: 548.19
• IUPAC Name: 1-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]-4-methylpiperazin-1-yl]-2-hydroxyethanone
• SMILES: CN1CCN(C(=O)CO)C(COc2cccc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)C1
• InChI: InChI=1S/C28H29ClN6O4/c1-34-11-12-35(26(37)15-36)21(14-34)17-39-25-7-4-6-23-27(25)28(32-18-31-23)33-19-8-9-24(22(29)13-19)38-16-20-5-2-3-10-30-20/h2-10,13,18,21,36H,11-12,14-17H2,1H3,(H,31,32,33)
• InChIKey: AJTYKPIFASHILD-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 112.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.03
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]-4-methylpiperazin-1-yl]-2-hydroxyethanone?

The IUPAC name of 1-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]-4-methylpiperazin-1-yl]-2-hydroxyethanone (CID 73048998) is 1-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]-4-methylpiperazin-1-yl]-2-hydroxyethanone.

What is the SMILES notation for 1-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]-4-methylpiperazin-1-yl]-2-hydroxyethanone?

The canonical SMILES for 1-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]-4-methylpiperazin-1-yl]-2-hydroxyethanone is CN1CCN(C(=O)CO)C(COc2cccc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)C1.

What is the InChIKey of 1-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]-4-methylpiperazin-1-yl]-2-hydroxyethanone?

The InChIKey is AJTYKPIFASHILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN6O4/c1-34-11-12-35(26(37)15-36)21(14-34)17-39-25-7-4-6-23-27(25)28(32-18-31-23)33-19-8-9-24(22(29)13-19)38-16-20-5-2-3-10-30-20/h2-10,13,18,21,36H,11-12,14-17H2,1H3,(H,31,32,33).

What are the key properties of 1-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]-4-methylpiperazin-1-yl]-2-hydroxyethanone?

1-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]-4-methylpiperazin-1-yl]-2-hydroxyethanone has a molecular weight of 549.03 g/mol, XLogP of 3.51, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]-4-methylpiperazin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 73048998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).