N-[1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropan-2-yl]-2-hydroxypropanamide

C26H26ClN5O4 — CID 90976975

About N-[1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropan-2-yl]-2-hydroxypropanamide

N-[1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropan-2-yl]-2-hydroxypropanamide (PubChem CID 90976975) has the molecular formula C26H26ClN5O4 and a molecular weight of 507.98 g/mol. Its IUPAC name is N-[1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropan-2-yl]-2-hydroxypropanamide.

Molecular Properties

• Compound Name: N-[1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropan-2-yl]-2-hydroxypropanamide
• PubChem CID: 90976975
• Molecular Formula: C26H26ClN5O4
• Molecular Weight: 507.98 g/mol
• Exact Mass: 507.17
• IUPAC Name: N-[1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropan-2-yl]-2-hydroxypropanamide
• SMILES: CC(COc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12)NC(=O)C(C)O
• InChI: InChI=1S/C26H26ClN5O4/c1-16(31-26(34)17(2)33)13-35-23-8-5-7-21-24(23)25(30-15-29-21)32-18-9-10-22(20(27)12-18)36-14-19-6-3-4-11-28-19/h3-12,15-17,33H,13-14H2,1-2H3,(H,31,34)(H,29,30,32)
• InChIKey: HSURAZRXPMRQMP-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 118.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.98
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropan-2-yl]-2-hydroxypropanamide?

The IUPAC name of N-[1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropan-2-yl]-2-hydroxypropanamide (CID 90976975) is N-[1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropan-2-yl]-2-hydroxypropanamide.

What is the SMILES notation for N-[1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropan-2-yl]-2-hydroxypropanamide?

The canonical SMILES for N-[1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropan-2-yl]-2-hydroxypropanamide is CC(COc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12)NC(=O)C(C)O.

What is the InChIKey of N-[1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropan-2-yl]-2-hydroxypropanamide?

The InChIKey is HSURAZRXPMRQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O4/c1-16(31-26(34)17(2)33)13-35-23-8-5-7-21-24(23)25(30-15-29-21)32-18-9-10-22(20(27)12-18)36-14-19-6-3-4-11-28-19/h3-12,15-17,33H,13-14H2,1-2H3,(H,31,34)(H,29,30,32).

What are the key properties of N-[1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropan-2-yl]-2-hydroxypropanamide?

N-[1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropan-2-yl]-2-hydroxypropanamide has a molecular weight of 507.98 g/mol, XLogP of 4.27, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropan-2-yl]-2-hydroxypropanamide is sourced from PubChem (CID 90976975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).