tert-butyl formate;4-N-(3-chloro-4-fluorophenyl)-7-(oxolan-3-yloxy)-6-N-pyrrolidin-3-ylquinazoline-4,6-diamine

C27H33ClFN5O4 — CID 122437261

About tert-butyl formate;4-N-(3-chloro-4-fluorophenyl)-7-(oxolan-3-yloxy)-6-N-pyrrolidin-3-ylquinazoline-4,6-diamine

tert-butyl formate;4-N-(3-chloro-4-fluorophenyl)-7-(oxolan-3-yloxy)-6-N-pyrrolidin-3-ylquinazoline-4,6-diamine (PubChem CID 122437261) has the molecular formula C27H33ClFN5O4 and a molecular weight of 546.04 g/mol. Its IUPAC name is tert-butyl formate;4-N-(3-chloro-4-fluorophenyl)-7-(oxolan-3-yloxy)-6-N-pyrrolidin-3-ylquinazoline-4,6-diamine.

Molecular Properties

• Compound Name: tert-butyl formate;4-N-(3-chloro-4-fluorophenyl)-7-(oxolan-3-yloxy)-6-N-pyrrolidin-3-ylquinazoline-4,6-diamine
• PubChem CID: 122437261
• Molecular Formula: C27H33ClFN5O4
• Molecular Weight: 546.04 g/mol
• Exact Mass: 545.22
• IUPAC Name: tert-butyl formate;4-N-(3-chloro-4-fluorophenyl)-7-(oxolan-3-yloxy)-6-N-pyrrolidin-3-ylquinazoline-4,6-diamine
• SMILES: CC(C)(C)OC=O.Fc1ccc(Nc2ncnc3cc(OC4CCOC4)c(NC4CCNC4)cc23)cc1Cl
• InChI: InChI=1S/C22H23ClFN5O2.C5H10O2/c23-17-7-13(1-2-18(17)24)29-22-16-8-20(28-14-3-5-25-10-14)21(9-19(16)26-12-27-22)31-15-4-6-30-11-15;1-5(2,3)7-4-6/h1-2,7-9,12,14-15,25,28H,3-6,10-11H2,(H,26,27,29);4H,1-3H3
• InChIKey: DOOQKWMIMGKVNR-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 106.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.04
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;4-N-(3-chloro-4-fluorophenyl)-7-(oxolan-3-yloxy)-6-N-pyrrolidin-3-ylquinazoline-4,6-diamine?

The IUPAC name of tert-butyl formate;4-N-(3-chloro-4-fluorophenyl)-7-(oxolan-3-yloxy)-6-N-pyrrolidin-3-ylquinazoline-4,6-diamine (CID 122437261) is tert-butyl formate;4-N-(3-chloro-4-fluorophenyl)-7-(oxolan-3-yloxy)-6-N-pyrrolidin-3-ylquinazoline-4,6-diamine.

What is the SMILES notation for tert-butyl formate;4-N-(3-chloro-4-fluorophenyl)-7-(oxolan-3-yloxy)-6-N-pyrrolidin-3-ylquinazoline-4,6-diamine?

The canonical SMILES for tert-butyl formate;4-N-(3-chloro-4-fluorophenyl)-7-(oxolan-3-yloxy)-6-N-pyrrolidin-3-ylquinazoline-4,6-diamine is CC(C)(C)OC=O.Fc1ccc(Nc2ncnc3cc(OC4CCOC4)c(NC4CCNC4)cc23)cc1Cl.

What is the InChIKey of tert-butyl formate;4-N-(3-chloro-4-fluorophenyl)-7-(oxolan-3-yloxy)-6-N-pyrrolidin-3-ylquinazoline-4,6-diamine?

The InChIKey is DOOQKWMIMGKVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN5O2.C5H10O2/c23-17-7-13(1-2-18(17)24)29-22-16-8-20(28-14-3-5-25-10-14)21(9-19(16)26-12-27-22)31-15-4-6-30-11-15;1-5(2,3)7-4-6/h1-2,7-9,12,14-15,25,28H,3-6,10-11H2,(H,26,27,29);4H,1-3H3.

What are the key properties of tert-butyl formate;4-N-(3-chloro-4-fluorophenyl)-7-(oxolan-3-yloxy)-6-N-pyrrolidin-3-ylquinazoline-4,6-diamine?

tert-butyl formate;4-N-(3-chloro-4-fluorophenyl)-7-(oxolan-3-yloxy)-6-N-pyrrolidin-3-ylquinazoline-4,6-diamine has a molecular weight of 546.04 g/mol, XLogP of 5.07, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl formate;4-N-(3-chloro-4-fluorophenyl)-7-(oxolan-3-yloxy)-6-N-pyrrolidin-3-ylquinazoline-4,6-diamine is sourced from PubChem (CID 122437261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).