tert-butyl N-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]-N-(2-hydroxyethyl)carbamate

C30H35FN6O6S — CID 87768621

About tert-butyl N-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]-N-(2-hydroxyethyl)carbamate

tert-butyl N-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]-N-(2-hydroxyethyl)carbamate (PubChem CID 87768621) has the molecular formula C30H35FN6O6S and a molecular weight of 626.71 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]-N-(2-hydroxyethyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]-N-(2-hydroxyethyl)carbamate
• PubChem CID: 87768621
• Molecular Formula: C30H35FN6O6S
• Molecular Weight: 626.71 g/mol
• Exact Mass: 626.23
• IUPAC Name: tert-butyl N-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]-N-(2-hydroxyethyl)carbamate
• SMILES: COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCN(CCO)C(=O)OC(C)(C)C
• InChI: InChI=1S/C30H35FN6O6S/c1-30(2,3)43-29(40)37(10-11-38)9-6-12-42-25-16-23-22(15-24(25)41-4)27(34-18-33-23)36-28-32-17-21(44-28)14-26(39)35-20-8-5-7-19(31)13-20/h5,7-8,13,15-18,38H,6,9-12,14H2,1-4H3,(H,35,39)(H,32,33,34,36)
• InChIKey: WZXTVCVKENYYCF-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 148.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	626.71
LogP ≤ 5	5.16
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 tert-butyl N-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]-N-(2-hydroxyethyl)carbamate?

The IUPAC name of tert-butyl N-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]-N-(2-hydroxyethyl)carbamate (CID 87768621) is tert-butyl N-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]-N-(2-hydroxyethyl)carbamate.

What is the SMILES notation for tert-butyl N-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]-N-(2-hydroxyethyl)carbamate?

The canonical SMILES for tert-butyl N-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]-N-(2-hydroxyethyl)carbamate is COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCN(CCO)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]-N-(2-hydroxyethyl)carbamate?

The InChIKey is WZXTVCVKENYYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN6O6S/c1-30(2,3)43-29(40)37(10-11-38)9-6-12-42-25-16-23-22(15-24(25)41-4)27(34-18-33-23)36-28-32-17-21(44-28)14-26(39)35-20-8-5-7-19(31)13-20/h5,7-8,13,15-18,38H,6,9-12,14H2,1-4H3,(H,35,39)(H,32,33,34,36).

What are the key properties of tert-butyl N-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]-N-(2-hydroxyethyl)carbamate?

tert-butyl N-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]-N-(2-hydroxyethyl)carbamate has a molecular weight of 626.71 g/mol, XLogP of 5.16, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]-N-(2-hydroxyethyl)carbamate is sourced from PubChem (CID 87768621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).