4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1,3-thiazol-5-yl)quinazolin-4-yl]piperazine-1-carboxylic acid

C24H19ClFN7O2S — CID 118010318

IUPAC4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1,3-thiazol-5-yl)quinazolin-4-yl]piperazine-1-carboxylic acid
SMILESCc1ccc2[nH]ncc2c1-c1c(Cl)cc2c(N3CCN(C(=O)O)CC3)nc(-c3cncs3)nc2c1F
InChIInChI=1S/C24H19ClFN7O2S/c1-12-2-3-16-14(9-28-31-16)18(12)19-15(25)8-13-21(20(19)26)29-22(17-10-27-11-36-17)30-23(13)32-4-6-33(7-5-32)24(34)35/h2-3,8-11H,4-7H2,1H3,(H,28,31)(H,34,35)
InChIKeySRIUNKMLDNTESU-UHFFFAOYSA-N
MW523.98 g/mol
LogP5.20
Rot. Bonds3

About 4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1,3-thiazol-5-yl)quinazolin-4-yl]piperazine-1-carboxylic acid

4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1,3-thiazol-5-yl)quinazolin-4-yl]piperazine-1-carboxylic acid (PubChem CID 118010318) has the molecular formula C24H19ClFN7O2S and a molecular weight of 523.98 g/mol. Its IUPAC name is 4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1,3-thiazol-5-yl)quinazolin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1,3-thiazol-5-yl)quinazolin-4-yl]piperazine-1-carboxylic acid
PubChem CID118010318
Molecular FormulaC24H19ClFN7O2S
Molecular Weight523.98 g/mol
Exact Mass523.10
IUPAC Name4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1,3-thiazol-5-yl)quinazolin-4-yl]piperazine-1-carboxylic acid
SMILESCc1ccc2[nH]ncc2c1-c1c(Cl)cc2c(N3CCN(C(=O)O)CC3)nc(-c3cncs3)nc2c1F
InChIInChI=1S/C24H19ClFN7O2S/c1-12-2-3-16-14(9-28-31-16)18(12)19-15(25)8-13-21(20(19)26)29-22(17-10-27-11-36-17)30-23(13)32-4-6-33(7-5-32)24(34)35/h2-3,8-11H,4-7H2,1H3,(H,28,31)(H,34,35)
InChIKeySRIUNKMLDNTESU-UHFFFAOYSA-N
XLogP5.20
TPSA111.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.98
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1,3-thiazol-5-yl)quinazolin-4-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1,3-thiazol-5-yl)quinazolin-4-yl]piperazine-1-carboxylic acid (CID 118010318) is 4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1,3-thiazol-5-yl)quinazolin-4-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1,3-thiazol-5-yl)quinazolin-4-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1,3-thiazol-5-yl)quinazolin-4-yl]piperazine-1-carboxylic acid is Cc1ccc2[nH]ncc2c1-c1c(Cl)cc2c(N3CCN(C(=O)O)CC3)nc(-c3cncs3)nc2c1F.
What is the InChIKey of 4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1,3-thiazol-5-yl)quinazolin-4-yl]piperazine-1-carboxylic acid?
The InChIKey is SRIUNKMLDNTESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClFN7O2S/c1-12-2-3-16-14(9-28-31-16)18(12)19-15(25)8-13-21(20(19)26)29-22(17-10-27-11-36-17)30-23(13)32-4-6-33(7-5-32)24(34)35/h2-3,8-11H,4-7H2,1H3,(H,28,31)(H,34,35).
What are the key properties of 4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1,3-thiazol-5-yl)quinazolin-4-yl]piperazine-1-carboxylic acid?
4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1,3-thiazol-5-yl)quinazolin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 523.98 g/mol, XLogP of 5.20, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1,3-thiazol-5-yl)quinazolin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 118010318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).