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

IUPAC4-[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
SMILESCOc1cccc(F)c1-c1c(Cl)cc2c(N3CCN(C(=O)O)CC3)nc(N3CC(N4CCN(C5CC5)CC4)C3)nc2c1F
InChIInChI=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)
InChIKeyPDXZQNZFQSUMDW-UHFFFAOYSA-N
MW614.10 g/mol
LogP4.01
Rot. Bonds6

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 Name4-[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 CID122602157
Molecular FormulaC30H34ClF2N7O3
Molecular Weight614.10 g/mol
Exact Mass613.24
IUPAC Name4-[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
SMILESCOc1cccc(F)c1-c1c(Cl)cc2c(N3CCN(C(=O)O)CC3)nc(N3CC(N4CCN(C5CC5)CC4)C3)nc2c1F
InChIInChI=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)
InChIKeyPDXZQNZFQSUMDW-UHFFFAOYSA-N
XLogP4.01
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.10
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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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).