2-[3-[[7-[2-[1-(2-hydroxyethyl)piperidin-4-yl]ethoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-phenylacetamide

C29H35N7O4 — CID 10218301

About 2-[3-[[7-[2-[1-(2-hydroxyethyl)piperidin-4-yl]ethoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-phenylacetamide

2-[3-[[7-[2-[1-(2-hydroxyethyl)piperidin-4-yl]ethoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-phenylacetamide (PubChem CID 10218301) has the molecular formula C29H35N7O4 and a molecular weight of 545.64 g/mol. Its IUPAC name is 2-[3-[[7-[2-[1-(2-hydroxyethyl)piperidin-4-yl]ethoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[3-[[7-[2-[1-(2-hydroxyethyl)piperidin-4-yl]ethoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-phenylacetamide
• PubChem CID: 10218301
• Molecular Formula: C29H35N7O4
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.28
• IUPAC Name: 2-[3-[[7-[2-[1-(2-hydroxyethyl)piperidin-4-yl]ethoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-phenylacetamide
• SMILES: COc1cc2c(Nc3cc(CC(=O)Nc4ccccc4)[nH]n3)ncnc2cc1OCCC1CCN(CCO)CC1
• InChI: InChI=1S/C29H35N7O4/c1-39-25-17-23-24(18-26(25)40-14-9-20-7-10-36(11-8-20)12-13-37)30-19-31-29(23)33-27-15-22(34-35-27)16-28(38)32-21-5-3-2-4-6-21/h2-6,15,17-20,37H,7-14,16H2,1H3,(H,32,38)(H2,30,31,33,34,35)
• InChIKey: IXKFBZPRVDQGGR-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 137.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[7-[2-[1-(2-hydroxyethyl)piperidin-4-yl]ethoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-phenylacetamide?

The IUPAC name of 2-[3-[[7-[2-[1-(2-hydroxyethyl)piperidin-4-yl]ethoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-phenylacetamide (CID 10218301) is 2-[3-[[7-[2-[1-(2-hydroxyethyl)piperidin-4-yl]ethoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-phenylacetamide.

What is the SMILES notation for 2-[3-[[7-[2-[1-(2-hydroxyethyl)piperidin-4-yl]ethoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-phenylacetamide?

The canonical SMILES for 2-[3-[[7-[2-[1-(2-hydroxyethyl)piperidin-4-yl]ethoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-phenylacetamide is COc1cc2c(Nc3cc(CC(=O)Nc4ccccc4)[nH]n3)ncnc2cc1OCCC1CCN(CCO)CC1.

What is the InChIKey of 2-[3-[[7-[2-[1-(2-hydroxyethyl)piperidin-4-yl]ethoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-phenylacetamide?

The InChIKey is IXKFBZPRVDQGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O4/c1-39-25-17-23-24(18-26(25)40-14-9-20-7-10-36(11-8-20)12-13-37)30-19-31-29(23)33-27-15-22(34-35-27)16-28(38)32-21-5-3-2-4-6-21/h2-6,15,17-20,37H,7-14,16H2,1H3,(H,32,38)(H2,30,31,33,34,35).

What are the key properties of 2-[3-[[7-[2-[1-(2-hydroxyethyl)piperidin-4-yl]ethoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-phenylacetamide?

2-[3-[[7-[2-[1-(2-hydroxyethyl)piperidin-4-yl]ethoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-phenylacetamide has a molecular weight of 545.64 g/mol, XLogP of 3.76, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[7-[2-[1-(2-hydroxyethyl)piperidin-4-yl]ethoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-phenylacetamide is sourced from PubChem (CID 10218301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).