N-(2,3-difluorophenyl)-2-[4-[[5-[[(2R)-1-[2-(dimethylamino)acetyl]pyrrolidin-2-yl]methoxy]-7-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide

C29H32F2N8O4 — CID 67260343

About N-(2,3-difluorophenyl)-2-[4-[[5-[[(2R)-1-[2-(dimethylamino)acetyl]pyrrolidin-2-yl]methoxy]-7-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide

N-(2,3-difluorophenyl)-2-[4-[[5-[[(2R)-1-[2-(dimethylamino)acetyl]pyrrolidin-2-yl]methoxy]-7-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide (PubChem CID 67260343) has the molecular formula C29H32F2N8O4 and a molecular weight of 594.62 g/mol. Its IUPAC name is N-(2,3-difluorophenyl)-2-[4-[[5-[[(2R)-1-[2-(dimethylamino)acetyl]pyrrolidin-2-yl]methoxy]-7-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,3-difluorophenyl)-2-[4-[[5-[[(2R)-1-[2-(dimethylamino)acetyl]pyrrolidin-2-yl]methoxy]-7-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide
• PubChem CID: 67260343
• Molecular Formula: C29H32F2N8O4
• Molecular Weight: 594.62 g/mol
• Exact Mass: 594.25
• IUPAC Name: N-(2,3-difluorophenyl)-2-[4-[[5-[[(2R)-1-[2-(dimethylamino)acetyl]pyrrolidin-2-yl]methoxy]-7-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide
• SMILES: COc1cc(OC[C@H]2CCCN2C(=O)CN(C)C)c2c(Nc3cnn(CC(=O)Nc4cccc(F)c4F)c3)ncnc2c1
• InChI: InChI=1S/C29H32F2N8O4/c1-37(2)15-26(41)39-9-5-6-19(39)16-43-24-11-20(42-3)10-23-27(24)29(33-17-32-23)35-18-12-34-38(13-18)14-25(40)36-22-8-4-7-21(30)28(22)31/h4,7-8,10-13,17,19H,5-6,9,14-16H2,1-3H3,(H,36,40)(H,32,33,35)/t19-/m1/s1
• InChIKey: DBEKVAQYFAJRBA-LJQANCHMSA-N
• XLogP: 3.43
• TPSA: 126.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.62
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-(2,3-difluorophenyl)-2-[4-[[5-[[(2R)-1-[2-(dimethylamino)acetyl]pyrrolidin-2-yl]methoxy]-7-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide?

The IUPAC name of N-(2,3-difluorophenyl)-2-[4-[[5-[[(2R)-1-[2-(dimethylamino)acetyl]pyrrolidin-2-yl]methoxy]-7-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide (CID 67260343) is N-(2,3-difluorophenyl)-2-[4-[[5-[[(2R)-1-[2-(dimethylamino)acetyl]pyrrolidin-2-yl]methoxy]-7-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide.

What is the SMILES notation for N-(2,3-difluorophenyl)-2-[4-[[5-[[(2R)-1-[2-(dimethylamino)acetyl]pyrrolidin-2-yl]methoxy]-7-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide?

The canonical SMILES for N-(2,3-difluorophenyl)-2-[4-[[5-[[(2R)-1-[2-(dimethylamino)acetyl]pyrrolidin-2-yl]methoxy]-7-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide is COc1cc(OC[C@H]2CCCN2C(=O)CN(C)C)c2c(Nc3cnn(CC(=O)Nc4cccc(F)c4F)c3)ncnc2c1.

What is the InChIKey of N-(2,3-difluorophenyl)-2-[4-[[5-[[(2R)-1-[2-(dimethylamino)acetyl]pyrrolidin-2-yl]methoxy]-7-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide?

The InChIKey is DBEKVAQYFAJRBA-LJQANCHMSA-N. The full InChI is InChI=1S/C29H32F2N8O4/c1-37(2)15-26(41)39-9-5-6-19(39)16-43-24-11-20(42-3)10-23-27(24)29(33-17-32-23)35-18-12-34-38(13-18)14-25(40)36-22-8-4-7-21(30)28(22)31/h4,7-8,10-13,17,19H,5-6,9,14-16H2,1-3H3,(H,36,40)(H,32,33,35)/t19-/m1/s1.

What are the key properties of N-(2,3-difluorophenyl)-2-[4-[[5-[[(2R)-1-[2-(dimethylamino)acetyl]pyrrolidin-2-yl]methoxy]-7-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide?

N-(2,3-difluorophenyl)-2-[4-[[5-[[(2R)-1-[2-(dimethylamino)acetyl]pyrrolidin-2-yl]methoxy]-7-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide has a molecular weight of 594.62 g/mol, XLogP of 3.43, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-difluorophenyl)-2-[4-[[5-[[(2R)-1-[2-(dimethylamino)acetyl]pyrrolidin-2-yl]methoxy]-7-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide is sourced from PubChem (CID 67260343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).