1-[(2R)-2-[[4-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]quinazolin-5-yl]oxymethyl]piperidin-1-yl]-2-hydroxyethanone

C29H30ClN5O4 — CID 69025575

About 1-[(2R)-2-[[4-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]quinazolin-5-yl]oxymethyl]piperidin-1-yl]-2-hydroxyethanone

1-[(2R)-2-[[4-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]quinazolin-5-yl]oxymethyl]piperidin-1-yl]-2-hydroxyethanone (PubChem CID 69025575) has the molecular formula C29H30ClN5O4 and a molecular weight of 548.04 g/mol. Its IUPAC name is 1-[(2R)-2-[[4-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]quinazolin-5-yl]oxymethyl]piperidin-1-yl]-2-hydroxyethanone.

Molecular Properties

• Compound Name: 1-[(2R)-2-[[4-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]quinazolin-5-yl]oxymethyl]piperidin-1-yl]-2-hydroxyethanone
• PubChem CID: 69025575
• Molecular Formula: C29H30ClN5O4
• Molecular Weight: 548.04 g/mol
• Exact Mass: 547.20
• IUPAC Name: 1-[(2R)-2-[[4-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]quinazolin-5-yl]oxymethyl]piperidin-1-yl]-2-hydroxyethanone
• SMILES: Cc1cccc(COc2ccc(Nc3ncnc4cccc(OC[C@H]5CCCCN5C(=O)CO)c34)cc2Cl)n1
• InChI: InChI=1S/C29H30ClN5O4/c1-19-6-4-7-21(33-19)16-38-25-12-11-20(14-23(25)30)34-29-28-24(31-18-32-29)9-5-10-26(28)39-17-22-8-2-3-13-35(22)27(37)15-36/h4-7,9-12,14,18,22,36H,2-3,8,13,15-17H2,1H3,(H,31,32,34)/t22-/m1/s1
• InChIKey: XEKHJZABXFJLNN-JOCHJYFZSA-N
• XLogP: 5.06
• TPSA: 109.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.04
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[(2R)-2-[[4-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]quinazolin-5-yl]oxymethyl]piperidin-1-yl]-2-hydroxyethanone (CID 69025575) is 1-[(2R)-2-[[4-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]quinazolin-5-yl]oxymethyl]piperidin-1-yl]-2-hydroxyethanone.

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

The canonical SMILES for 1-[(2R)-2-[[4-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]quinazolin-5-yl]oxymethyl]piperidin-1-yl]-2-hydroxyethanone is Cc1cccc(COc2ccc(Nc3ncnc4cccc(OC[C@H]5CCCCN5C(=O)CO)c34)cc2Cl)n1.

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

The InChIKey is XEKHJZABXFJLNN-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H30ClN5O4/c1-19-6-4-7-21(33-19)16-38-25-12-11-20(14-23(25)30)34-29-28-24(31-18-32-29)9-5-10-26(28)39-17-22-8-2-3-13-35(22)27(37)15-36/h4-7,9-12,14,18,22,36H,2-3,8,13,15-17H2,1H3,(H,31,32,34)/t22-/m1/s1.

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

1-[(2R)-2-[[4-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]quinazolin-5-yl]oxymethyl]piperidin-1-yl]-2-hydroxyethanone has a molecular weight of 548.04 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-[[4-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]quinazolin-5-yl]oxymethyl]piperidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 69025575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).