tert-butyl 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate

C28H33ClF2N6O3 — CID 178152551

About tert-butyl 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 178152551) has the molecular formula C28H33ClF2N6O3 and a molecular weight of 575.06 g/mol. Its IUPAC name is tert-butyl 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate
• PubChem CID: 178152551
• Molecular Formula: C28H33ClF2N6O3
• Molecular Weight: 575.06 g/mol
• Exact Mass: 574.23
• IUPAC Name: tert-butyl 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate
• SMILES: CN(C)C1CN(c2nc(N3CCN(C(=O)OC(C)(C)C)CC3)c3cc(Cl)c(-c4c(O)cccc4F)c(F)c3n2)C1
• InChI: InChI=1S/C28H33ClF2N6O3/c1-28(2,3)40-27(39)36-11-9-35(10-12-36)25-17-13-18(29)21(22-19(30)7-6-8-20(22)38)23(31)24(17)32-26(33-25)37-14-16(15-37)34(4)5/h6-8,13,16,38H,9-12,14-15H2,1-5H3
• InChIKey: QXKFXOFQBNIVPM-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 85.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.06
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate (CID 178152551) is tert-butyl 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate is CN(C)C1CN(c2nc(N3CCN(C(=O)OC(C)(C)C)CC3)c3cc(Cl)c(-c4c(O)cccc4F)c(F)c3n2)C1.

What is the InChIKey of tert-butyl 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate?

The InChIKey is QXKFXOFQBNIVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClF2N6O3/c1-28(2,3)40-27(39)36-11-9-35(10-12-36)25-17-13-18(29)21(22-19(30)7-6-8-20(22)38)23(31)24(17)32-26(33-25)37-14-16(15-37)34(4)5/h6-8,13,16,38H,9-12,14-15H2,1-5H3.

What are the key properties of tert-butyl 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate?

tert-butyl 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 575.06 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 178152551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).