4-[6-chloro-2-[3-(4-cyclopropylpiperazin-1-yl)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid

C30H34ClF2N7O3 — CID 122602157

About 4-[6-chloro-2-[3-(4-cyclopropylpiperazin-1-yl)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid

4-[6-chloro-2-[3-(4-cyclopropylpiperazin-1-yl)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid (PubChem CID 122602157) has the molecular formula C30H34ClF2N7O3 and a molecular weight of 614.10 g/mol. Its IUPAC name is 4-[6-chloro-2-[3-(4-cyclopropylpiperazin-1-yl)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[6-chloro-2-[3-(4-cyclopropylpiperazin-1-yl)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid
• PubChem CID: 122602157
• Molecular Formula: C30H34ClF2N7O3
• Molecular Weight: 614.10 g/mol
• Exact Mass: 613.24
• IUPAC Name: 4-[6-chloro-2-[3-(4-cyclopropylpiperazin-1-yl)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid
• SMILES: COc1cccc(F)c1-c1c(Cl)cc2c(N3CCN(C(=O)O)CC3)nc(N3CC(N4CCN(C5CC5)CC4)C3)nc2c1F
• InChI: InChI=1S/C30H34ClF2N7O3/c1-43-23-4-2-3-22(32)25(23)24-21(31)15-20-27(26(24)33)34-29(35-28(20)38-11-13-39(14-12-38)30(41)42)40-16-19(17-40)37-9-7-36(8-10-37)18-5-6-18/h2-4,15,18-19H,5-14,16-17H2,1H3,(H,41,42)
• InChIKey: PDXZQNZFQSUMDW-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 88.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.10
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-2-[3-(4-cyclopropylpiperazin-1-yl)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid?

The IUPAC name of 4-[6-chloro-2-[3-(4-cyclopropylpiperazin-1-yl)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid (CID 122602157) is 4-[6-chloro-2-[3-(4-cyclopropylpiperazin-1-yl)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid.

What is the SMILES notation for 4-[6-chloro-2-[3-(4-cyclopropylpiperazin-1-yl)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid?

The canonical SMILES for 4-[6-chloro-2-[3-(4-cyclopropylpiperazin-1-yl)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid is COc1cccc(F)c1-c1c(Cl)cc2c(N3CCN(C(=O)O)CC3)nc(N3CC(N4CCN(C5CC5)CC4)C3)nc2c1F.

What is the InChIKey of 4-[6-chloro-2-[3-(4-cyclopropylpiperazin-1-yl)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid?

The InChIKey is PDXZQNZFQSUMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClF2N7O3/c1-43-23-4-2-3-22(32)25(23)24-21(31)15-20-27(26(24)33)34-29(35-28(20)38-11-13-39(14-12-38)30(41)42)40-16-19(17-40)37-9-7-36(8-10-37)18-5-6-18/h2-4,15,18-19H,5-14,16-17H2,1H3,(H,41,42).

What are the key properties of 4-[6-chloro-2-[3-(4-cyclopropylpiperazin-1-yl)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid?

4-[6-chloro-2-[3-(4-cyclopropylpiperazin-1-yl)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 614.10 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-chloro-2-[3-(4-cyclopropylpiperazin-1-yl)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 122602157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).