2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-1-pyrrolidin-1-ylpropan-1-one

C27H26ClN5O3 — CID 69491523

About 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-1-pyrrolidin-1-ylpropan-1-one

2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 69491523) has the molecular formula C27H26ClN5O3 and a molecular weight of 503.99 g/mol. Its IUPAC name is 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

• Compound Name: 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-1-pyrrolidin-1-ylpropan-1-one
• PubChem CID: 69491523
• Molecular Formula: C27H26ClN5O3
• Molecular Weight: 503.99 g/mol
• Exact Mass: 503.17
• IUPAC Name: 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-1-pyrrolidin-1-ylpropan-1-one
• SMILES: CC(Oc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12)C(=O)N1CCCC1
• InChI: InChI=1S/C27H26ClN5O3/c1-18(27(34)33-13-4-5-14-33)36-24-9-6-8-22-25(24)26(31-17-30-22)32-19-10-11-23(21(28)15-19)35-16-20-7-2-3-12-29-20/h2-3,6-12,15,17-18H,4-5,13-14,16H2,1H3,(H,30,31,32)
• InChIKey: UTHNMKVUDJYYFU-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 89.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.99
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-1-pyrrolidin-1-ylpropan-1-one?

The IUPAC name of 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-1-pyrrolidin-1-ylpropan-1-one (CID 69491523) is 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-1-pyrrolidin-1-ylpropan-1-one.

What is the SMILES notation for 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-1-pyrrolidin-1-ylpropan-1-one?

The canonical SMILES for 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-1-pyrrolidin-1-ylpropan-1-one is CC(Oc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12)C(=O)N1CCCC1.

What is the InChIKey of 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-1-pyrrolidin-1-ylpropan-1-one?

The InChIKey is UTHNMKVUDJYYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN5O3/c1-18(27(34)33-13-4-5-14-33)36-24-9-6-8-22-25(24)26(31-17-30-22)32-19-10-11-23(21(28)15-19)35-16-20-7-2-3-12-29-20/h2-3,6-12,15,17-18H,4-5,13-14,16H2,1H3,(H,30,31,32).

What are the key properties of 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-1-pyrrolidin-1-ylpropan-1-one?

2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 503.99 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 69491523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).