(2R)-N-[(2S)-2-hydroxypropyl]-2-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl]oxypropanamide

C27H29N5O4 — CID 11663125

About (2R)-N-[(2S)-2-hydroxypropyl]-2-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl]oxypropanamide

(2R)-N-[(2S)-2-hydroxypropyl]-2-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl]oxypropanamide (PubChem CID 11663125) has the molecular formula C27H29N5O4 and a molecular weight of 487.56 g/mol. Its IUPAC name is (2R)-N-[(2S)-2-hydroxypropyl]-2-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl]oxypropanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-2-hydroxypropyl]-2-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl]oxypropanamide
• PubChem CID: 11663125
• Molecular Formula: C27H29N5O4
• Molecular Weight: 487.56 g/mol
• Exact Mass: 487.22
• IUPAC Name: (2R)-N-[(2S)-2-hydroxypropyl]-2-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl]oxypropanamide
• SMILES: Cc1ccc(Oc2ccc(Nc3ncnc4cccc(O[C@H](C)C(=O)NC[C@H](C)O)c34)cc2C)cn1
• InChI: InChI=1S/C27H29N5O4/c1-16-12-20(9-11-23(16)36-21-10-8-17(2)28-14-21)32-26-25-22(30-15-31-26)6-5-7-24(25)35-19(4)27(34)29-13-18(3)33/h5-12,14-15,18-19,33H,13H2,1-4H3,(H,29,34)(H,30,31,32)/t18-,19+/m0/s1
• InChIKey: LXZSMFBLAYWXFB-RBUKOAKNSA-N
• XLogP: 4.44
• TPSA: 118.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.56
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-2-hydroxypropyl]-2-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl]oxypropanamide?

The IUPAC name of (2R)-N-[(2S)-2-hydroxypropyl]-2-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl]oxypropanamide (CID 11663125) is (2R)-N-[(2S)-2-hydroxypropyl]-2-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl]oxypropanamide.

What is the SMILES notation for (2R)-N-[(2S)-2-hydroxypropyl]-2-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl]oxypropanamide?

The canonical SMILES for (2R)-N-[(2S)-2-hydroxypropyl]-2-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl]oxypropanamide is Cc1ccc(Oc2ccc(Nc3ncnc4cccc(O[C@H](C)C(=O)NC[C@H](C)O)c34)cc2C)cn1.

What is the InChIKey of (2R)-N-[(2S)-2-hydroxypropyl]-2-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl]oxypropanamide?

The InChIKey is LXZSMFBLAYWXFB-RBUKOAKNSA-N. The full InChI is InChI=1S/C27H29N5O4/c1-16-12-20(9-11-23(16)36-21-10-8-17(2)28-14-21)32-26-25-22(30-15-31-26)6-5-7-24(25)35-19(4)27(34)29-13-18(3)33/h5-12,14-15,18-19,33H,13H2,1-4H3,(H,29,34)(H,30,31,32)/t18-,19+/m0/s1.

What are the key properties of (2R)-N-[(2S)-2-hydroxypropyl]-2-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl]oxypropanamide?

(2R)-N-[(2S)-2-hydroxypropyl]-2-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl]oxypropanamide has a molecular weight of 487.56 g/mol, XLogP of 4.44, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-2-hydroxypropyl]-2-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl]oxypropanamide is sourced from PubChem (CID 11663125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).