1-[(2S)-2-[[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxyethanone

C27H26ClN5O4 — CID 69025146

About 1-[(2S)-2-[[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxyethanone

1-[(2S)-2-[[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxyethanone (PubChem CID 69025146) has the molecular formula C27H26ClN5O4 and a molecular weight of 519.99 g/mol. Its IUPAC name is 1-[(2S)-2-[[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxyethanone.

Molecular Properties

• Compound Name: 1-[(2S)-2-[[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxyethanone
• PubChem CID: 69025146
• Molecular Formula: C27H26ClN5O4
• Molecular Weight: 519.99 g/mol
• Exact Mass: 519.17
• IUPAC Name: 1-[(2S)-2-[[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxyethanone
• SMILES: Cc1ccc(Oc2ccc(Nc3ncnc4cccc(OC[C@@H]5CCCN5C(=O)CO)c34)cc2Cl)cn1
• InChI: InChI=1S/C27H26ClN5O4/c1-17-7-9-20(13-29-17)37-23-10-8-18(12-21(23)28)32-27-26-22(30-16-31-27)5-2-6-24(26)36-15-19-4-3-11-33(19)25(35)14-34/h2,5-10,12-13,16,19,34H,3-4,11,14-15H2,1H3,(H,30,31,32)/t19-/m0/s1
• InChIKey: MOMRGTMRWDEZEU-IBGZPJMESA-N
• XLogP: 4.88
• TPSA: 109.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.99
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxyethanone?

The IUPAC name of 1-[(2S)-2-[[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxyethanone (CID 69025146) is 1-[(2S)-2-[[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxyethanone.

What is the SMILES notation for 1-[(2S)-2-[[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxyethanone?

The canonical SMILES for 1-[(2S)-2-[[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxyethanone is Cc1ccc(Oc2ccc(Nc3ncnc4cccc(OC[C@@H]5CCCN5C(=O)CO)c34)cc2Cl)cn1.

What is the InChIKey of 1-[(2S)-2-[[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxyethanone?

The InChIKey is MOMRGTMRWDEZEU-IBGZPJMESA-N. The full InChI is InChI=1S/C27H26ClN5O4/c1-17-7-9-20(13-29-17)37-23-10-8-18(12-21(23)28)32-27-26-22(30-16-31-27)5-2-6-24(26)36-15-19-4-3-11-33(19)25(35)14-34/h2,5-10,12-13,16,19,34H,3-4,11,14-15H2,1H3,(H,30,31,32)/t19-/m0/s1.

What are the key properties of 1-[(2S)-2-[[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxyethanone?

1-[(2S)-2-[[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxyethanone has a molecular weight of 519.99 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 69025146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).