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

C28H30F2N6O4S — CID 87769451

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

N-(3,4-difluorophenyl)-2-[2-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide (PubChem CID 87769451) has the molecular formula C28H30F2N6O4S and a molecular weight of 584.65 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-2-[2-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(3,4-difluorophenyl)-2-[2-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide
• PubChem CID: 87769451
• Molecular Formula: C28H30F2N6O4S
• Molecular Weight: 584.65 g/mol
• Exact Mass: 584.20
• IUPAC Name: N-(3,4-difluorophenyl)-2-[2-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide
• SMILES: COc1cc2c(Nc3ncc(CC(=O)Nc4ccc(F)c(F)c4)s3)ncnc2cc1OCCCN1CCC[C@@H]1CO
• InChI: InChI=1S/C28H30F2N6O4S/c1-39-24-12-20-23(13-25(24)40-9-3-8-36-7-2-4-18(36)15-37)32-16-33-27(20)35-28-31-14-19(41-28)11-26(38)34-17-5-6-21(29)22(30)10-17/h5-6,10,12-14,16,18,37H,2-4,7-9,11,15H2,1H3,(H,34,38)(H,31,32,33,35)/t18-/m1/s1
• InChIKey: MHFKXDBCBHUUNY-GOSISDBHSA-N
• XLogP: 4.52
• TPSA: 121.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.65
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-2-[2-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide?

The IUPAC name of N-(3,4-difluorophenyl)-2-[2-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide (CID 87769451) is N-(3,4-difluorophenyl)-2-[2-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide.

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

The canonical SMILES for N-(3,4-difluorophenyl)-2-[2-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide is COc1cc2c(Nc3ncc(CC(=O)Nc4ccc(F)c(F)c4)s3)ncnc2cc1OCCCN1CCC[C@@H]1CO.

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

The InChIKey is MHFKXDBCBHUUNY-GOSISDBHSA-N. The full InChI is InChI=1S/C28H30F2N6O4S/c1-39-24-12-20-23(13-25(24)40-9-3-8-36-7-2-4-18(36)15-37)32-16-33-27(20)35-28-31-14-19(41-28)11-26(38)34-17-5-6-21(29)22(30)10-17/h5-6,10,12-14,16,18,37H,2-4,7-9,11,15H2,1H3,(H,34,38)(H,31,32,33,35)/t18-/m1/s1.

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

N-(3,4-difluorophenyl)-2-[2-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide has a molecular weight of 584.65 g/mol, XLogP of 4.52, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-difluorophenyl)-2-[2-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide is sourced from PubChem (CID 87769451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).