2-[1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrol-3-yl]ethanol

C32H34ClN7O2 — CID 25177752

About 2-[1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrol-3-yl]ethanol

2-[1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrol-3-yl]ethanol (PubChem CID 25177752) has the molecular formula C32H34ClN7O2 and a molecular weight of 584.12 g/mol. Its IUPAC name is 2-[1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrol-3-yl]ethanol.

Molecular Properties

• Compound Name: 2-[1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrol-3-yl]ethanol
• PubChem CID: 25177752
• Molecular Formula: C32H34ClN7O2
• Molecular Weight: 584.12 g/mol
• Exact Mass: 583.25
• IUPAC Name: 2-[1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrol-3-yl]ethanol
• SMILES: CN1CCN(Cc2cn(-c3ccc4ncnc(Nc5ccc(OCc6ccccn6)c(Cl)c5)c4c3)cc2CCO)CC1
• InChI: InChI=1S/C32H34ClN7O2/c1-38-11-13-39(14-12-38)18-24-20-40(19-23(24)9-15-41)27-6-7-30-28(17-27)32(36-22-35-30)37-25-5-8-31(29(33)16-25)42-21-26-4-2-3-10-34-26/h2-8,10,16-17,19-20,22,41H,9,11-15,18,21H2,1H3,(H,35,36,37)
• InChIKey: KWYJSSZJWIBOMX-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 91.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.12
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrol-3-yl]ethanol?

The IUPAC name of 2-[1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrol-3-yl]ethanol (CID 25177752) is 2-[1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrol-3-yl]ethanol.

What is the SMILES notation for 2-[1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrol-3-yl]ethanol?

The canonical SMILES for 2-[1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrol-3-yl]ethanol is CN1CCN(Cc2cn(-c3ccc4ncnc(Nc5ccc(OCc6ccccn6)c(Cl)c5)c4c3)cc2CCO)CC1.

What is the InChIKey of 2-[1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrol-3-yl]ethanol?

The InChIKey is KWYJSSZJWIBOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN7O2/c1-38-11-13-39(14-12-38)18-24-20-40(19-23(24)9-15-41)27-6-7-30-28(17-27)32(36-22-35-30)37-25-5-8-31(29(33)16-25)42-21-26-4-2-3-10-34-26/h2-8,10,16-17,19-20,22,41H,9,11-15,18,21H2,1H3,(H,35,36,37).

What are the key properties of 2-[1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrol-3-yl]ethanol?

2-[1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrol-3-yl]ethanol has a molecular weight of 584.12 g/mol, XLogP of 5.07, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrol-3-yl]ethanol is sourced from PubChem (CID 25177752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).