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

C29H34N6O5S — CID 11519853

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

2-[2-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)acetamide (PubChem CID 11519853) has the molecular formula C29H34N6O5S and a molecular weight of 578.70 g/mol. Its IUPAC name is 2-[2-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)acetamide
• PubChem CID: 11519853
• Molecular Formula: C29H34N6O5S
• Molecular Weight: 578.70 g/mol
• Exact Mass: 578.23
• IUPAC Name: 2-[2-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)acetamide
• SMILES: COc1cccc(NC(=O)Cc2cnc(Nc3ncnc4cc(OCCCN5CCC[C@H]5CO)c(OC)cc34)s2)c1
• InChI: InChI=1S/C29H34N6O5S/c1-38-21-8-3-6-19(12-21)33-27(37)13-22-16-30-29(41-22)34-28-23-14-25(39-2)26(15-24(23)31-18-32-28)40-11-5-10-35-9-4-7-20(35)17-36/h3,6,8,12,14-16,18,20,36H,4-5,7,9-11,13,17H2,1-2H3,(H,33,37)(H,30,31,32,34)/t20-/m0/s1
• InChIKey: YIQYJKSVIIKEJE-FQEVSTJZSA-N
• XLogP: 4.25
• TPSA: 130.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.70
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
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-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)acetamide?

The IUPAC name of 2-[2-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)acetamide (CID 11519853) is 2-[2-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[2-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)acetamide is COc1cccc(NC(=O)Cc2cnc(Nc3ncnc4cc(OCCCN5CCC[C@H]5CO)c(OC)cc34)s2)c1.

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

The InChIKey is YIQYJKSVIIKEJE-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H34N6O5S/c1-38-21-8-3-6-19(12-21)33-27(37)13-22-16-30-29(41-22)34-28-23-14-25(39-2)26(15-24(23)31-18-32-28)40-11-5-10-35-9-4-7-20(35)17-36/h3,6,8,12,14-16,18,20,36H,4-5,7,9-11,13,17H2,1-2H3,(H,33,37)(H,30,31,32,34)/t20-/m0/s1.

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

2-[2-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)acetamide has a molecular weight of 578.70 g/mol, XLogP of 4.25, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 11519853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).