3-fluoro-N-methylaniline;2-[2-[[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetaldehyde

C30H37FN6O4S — CID 143609189

About 3-fluoro-N-methylaniline;2-[2-[[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetaldehyde

3-fluoro-N-methylaniline;2-[2-[[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetaldehyde (PubChem CID 143609189) has the molecular formula C30H37FN6O4S and a molecular weight of 596.73 g/mol. Its IUPAC name is 3-fluoro-N-methylaniline;2-[2-[[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetaldehyde.

Molecular Properties

• Compound Name: 3-fluoro-N-methylaniline;2-[2-[[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetaldehyde
• PubChem CID: 143609189
• Molecular Formula: C30H37FN6O4S
• Molecular Weight: 596.73 g/mol
• Exact Mass: 596.26
• IUPAC Name: 3-fluoro-N-methylaniline;2-[2-[[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetaldehyde
• SMILES: CNc1cccc(F)c1.COc1cc2c(Nc3ncc(CC=O)s3)ncnc2cc1OCCCN1CCC(CO)CC1
• InChI: InChI=1S/C23H29N5O4S.C7H8FN/c1-31-20-11-18-19(25-15-26-22(18)27-23-24-13-17(33-23)5-9-29)12-21(20)32-10-2-6-28-7-3-16(14-30)4-8-28;1-9-7-4-2-3-6(8)5-7/h9,11-13,15-16,30H,2-8,10,14H2,1H3,(H,24,25,26,27);2-5,9H,1H3
• InChIKey: PSZCDEQPZBOVOX-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 121.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.73
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-methylaniline;2-[2-[[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetaldehyde?

The IUPAC name of 3-fluoro-N-methylaniline;2-[2-[[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetaldehyde (CID 143609189) is 3-fluoro-N-methylaniline;2-[2-[[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetaldehyde.

What is the SMILES notation for 3-fluoro-N-methylaniline;2-[2-[[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetaldehyde?

The canonical SMILES for 3-fluoro-N-methylaniline;2-[2-[[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetaldehyde is CNc1cccc(F)c1.COc1cc2c(Nc3ncc(CC=O)s3)ncnc2cc1OCCCN1CCC(CO)CC1.

What is the InChIKey of 3-fluoro-N-methylaniline;2-[2-[[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetaldehyde?

The InChIKey is PSZCDEQPZBOVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4S.C7H8FN/c1-31-20-11-18-19(25-15-26-22(18)27-23-24-13-17(33-23)5-9-29)12-21(20)32-10-2-6-28-7-3-16(14-30)4-8-28;1-9-7-4-2-3-6(8)5-7/h9,11-13,15-16,30H,2-8,10,14H2,1H3,(H,24,25,26,27);2-5,9H,1H3.

What are the key properties of 3-fluoro-N-methylaniline;2-[2-[[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetaldehyde?

3-fluoro-N-methylaniline;2-[2-[[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetaldehyde has a molecular weight of 596.73 g/mol, XLogP of 4.92, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-methylaniline;2-[2-[[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetaldehyde is sourced from PubChem (CID 143609189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).