1-O-tert-butyl 2-O-methyl (2R)-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidine-1,2-dicarboxylate

C29H30FN5O5S — CID 59325320

About 1-O-tert-butyl 2-O-methyl (2R)-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2R)-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidine-1,2-dicarboxylate (PubChem CID 59325320) has the molecular formula C29H30FN5O5S and a molecular weight of 579.65 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2R)-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 2-O-methyl (2R)-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidine-1,2-dicarboxylate
• PubChem CID: 59325320
• Molecular Formula: C29H30FN5O5S
• Molecular Weight: 579.65 g/mol
• Exact Mass: 579.20
• IUPAC Name: 1-O-tert-butyl 2-O-methyl (2R)-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidine-1,2-dicarboxylate
• SMILES: COC(=O)[C@H]1CC(Oc2cc3nc(Nc4cccc(F)c4)ncc3cc2-c2nccs2)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C29H30FN5O5S/c1-29(2,3)40-28(37)35-10-8-20(14-23(35)26(36)38-4)39-24-15-22-17(12-21(24)25-31-9-11-41-25)16-32-27(34-22)33-19-7-5-6-18(30)13-19/h5-7,9,11-13,15-16,20,23H,8,10,14H2,1-4H3,(H,32,33,34)/t20?,23-/m1/s1
• InChIKey: XIZIPIRXFKJERN-GWQXNCQPSA-N
• XLogP: 5.96
• TPSA: 115.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.65
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2R)-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidine-1,2-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 2-O-methyl (2R)-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidine-1,2-dicarboxylate (CID 59325320) is 1-O-tert-butyl 2-O-methyl (2R)-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidine-1,2-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2R)-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidine-1,2-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2R)-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidine-1,2-dicarboxylate is COC(=O)[C@H]1CC(Oc2cc3nc(Nc4cccc(F)c4)ncc3cc2-c2nccs2)CCN1C(=O)OC(C)(C)C.

What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2R)-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidine-1,2-dicarboxylate?

The InChIKey is XIZIPIRXFKJERN-GWQXNCQPSA-N. The full InChI is InChI=1S/C29H30FN5O5S/c1-29(2,3)40-28(37)35-10-8-20(14-23(35)26(36)38-4)39-24-15-22-17(12-21(24)25-31-9-11-41-25)16-32-27(34-22)33-19-7-5-6-18(30)13-19/h5-7,9,11-13,15-16,20,23H,8,10,14H2,1-4H3,(H,32,33,34)/t20?,23-/m1/s1.

What are the key properties of 1-O-tert-butyl 2-O-methyl (2R)-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidine-1,2-dicarboxylate?

1-O-tert-butyl 2-O-methyl (2R)-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidine-1,2-dicarboxylate has a molecular weight of 579.65 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 2-O-methyl (2R)-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidine-1,2-dicarboxylate is sourced from PubChem (CID 59325320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).