2-[[2-[2-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetyl]amino]benzamide

C29H33N7O5S — CID 11599631

About 2-[[2-[2-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetyl]amino]benzamide

2-[[2-[2-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetyl]amino]benzamide (PubChem CID 11599631) has the molecular formula C29H33N7O5S and a molecular weight of 591.69 g/mol. Its IUPAC name is 2-[[2-[2-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetyl]amino]benzamide.

Molecular Properties

• Compound Name: 2-[[2-[2-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetyl]amino]benzamide
• PubChem CID: 11599631
• Molecular Formula: C29H33N7O5S
• Molecular Weight: 591.69 g/mol
• Exact Mass: 591.23
• IUPAC Name: 2-[[2-[2-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetyl]amino]benzamide
• SMILES: COc1cc2c(Nc3ncc(CC(=O)Nc4ccccc4C(N)=O)s3)ncnc2cc1OCCCN1CCC[C@H]1CO
• InChI: InChI=1S/C29H33N7O5S/c1-40-24-13-21-23(14-25(24)41-11-5-10-36-9-4-6-18(36)16-37)32-17-33-28(21)35-29-31-15-19(42-29)12-26(38)34-22-8-3-2-7-20(22)27(30)39/h2-3,7-8,13-15,17-18,37H,4-6,9-12,16H2,1H3,(H2,30,39)(H,34,38)(H,31,32,33,35)/t18-/m0/s1
• InChIKey: WCRZKNCQZBPXIT-SFHVURJKSA-N
• XLogP: 3.34
• TPSA: 164.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.69
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetyl]amino]benzamide?

The IUPAC name of 2-[[2-[2-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetyl]amino]benzamide (CID 11599631) is 2-[[2-[2-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetyl]amino]benzamide.

What is the SMILES notation for 2-[[2-[2-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetyl]amino]benzamide?

The canonical SMILES for 2-[[2-[2-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetyl]amino]benzamide is COc1cc2c(Nc3ncc(CC(=O)Nc4ccccc4C(N)=O)s3)ncnc2cc1OCCCN1CCC[C@H]1CO.

What is the InChIKey of 2-[[2-[2-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetyl]amino]benzamide?

The InChIKey is WCRZKNCQZBPXIT-SFHVURJKSA-N. The full InChI is InChI=1S/C29H33N7O5S/c1-40-24-13-21-23(14-25(24)41-11-5-10-36-9-4-6-18(36)16-37)32-17-33-28(21)35-29-31-15-19(42-29)12-26(38)34-22-8-3-2-7-20(22)27(30)39/h2-3,7-8,13-15,17-18,37H,4-6,9-12,16H2,1H3,(H2,30,39)(H,34,38)(H,31,32,33,35)/t18-/m0/s1.

What are the key properties of 2-[[2-[2-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetyl]amino]benzamide?

2-[[2-[2-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetyl]amino]benzamide has a molecular weight of 591.69 g/mol, XLogP of 3.34, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetyl]amino]benzamide is sourced from PubChem (CID 11599631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).