2-tert-butyl-4-[2-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid

C25H26ClF2N5O4 — CID 122601946

IUPAC2-tert-butyl-4-[2-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid
SMILESCOc1cccc(F)c1-c1c(Cl)cc2c(N3CCN(C(=O)O)C(C(C)(C)C)C3)nc(C(N)=O)nc2c1F
InChIInChI=1S/C25H26ClF2N5O4/c1-25(2,3)16-11-32(8-9-33(16)24(35)36)23-12-10-13(26)17(18-14(27)6-5-7-15(18)37-4)19(28)20(12)30-22(31-23)21(29)34/h5-7,10,16H,8-9,11H2,1-4H3,(H2,29,34)(H,35,36)
InChIKeyFGOIFKWPFCOROD-UHFFFAOYSA-N
MW533.96 g/mol
LogP4.55
Rot. Bonds4

About 2-tert-butyl-4-[2-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid

2-tert-butyl-4-[2-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid (PubChem CID 122601946) has the molecular formula C25H26ClF2N5O4 and a molecular weight of 533.96 g/mol. Its IUPAC name is 2-tert-butyl-4-[2-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[2-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid
PubChem CID122601946
Molecular FormulaC25H26ClF2N5O4
Molecular Weight533.96 g/mol
Exact Mass533.16
IUPAC Name2-tert-butyl-4-[2-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid
SMILESCOc1cccc(F)c1-c1c(Cl)cc2c(N3CCN(C(=O)O)C(C(C)(C)C)C3)nc(C(N)=O)nc2c1F
InChIInChI=1S/C25H26ClF2N5O4/c1-25(2,3)16-11-32(8-9-33(16)24(35)36)23-12-10-13(26)17(18-14(27)6-5-7-15(18)37-4)19(28)20(12)30-22(31-23)21(29)34/h5-7,10,16H,8-9,11H2,1-4H3,(H2,29,34)(H,35,36)
InChIKeyFGOIFKWPFCOROD-UHFFFAOYSA-N
XLogP4.55
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.96
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Ars-1620
CID 137003167
1-{4-[6-Chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl}propan-1-one
CID 137181409
1-[4-[6-Chloro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 136950972
KRAS inhibitor-8
CID 137082313
1-[2-[6-Chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]pyrrolidin-2-one
CID 137082385
1-[(2R,5S)-4-[6-chloro-2-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 137242649
1-[(3R)-4-[6-chloro-7-(5-chloro-2-methoxyphenyl)-8-fluoroquinazolin-4-yl]-3-methylpiperazin-1-yl]-2-(trifluoromethyl)prop-2-en-1-one
CID 163196197
2-Tert-butyl-4-[2-carbamoyl-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylic acid
CID 118009530
Tert-butyl-4-(2-carbamoyl-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl)piperazine-1-carboxylate
CID 118009531
4-[2-Carbamoyl-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylic acid
CID 118010154
1-(4-(6-Chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl)piperazin-1-yl)prop-2-en-1-one
CID 118010255
6-Chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-piperazin-1-ylquinazoline
CID 118010270

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[2-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[2-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid (CID 122601946) is 2-tert-butyl-4-[2-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[2-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[2-carbamoyl-6-chloro-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)C(C(C)(C)C)C3)nc(C(N)=O)nc2c1F.
What is the InChIKey of 2-tert-butyl-4-[2-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid?
The InChIKey is FGOIFKWPFCOROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF2N5O4/c1-25(2,3)16-11-32(8-9-33(16)24(35)36)23-12-10-13(26)17(18-14(27)6-5-7-15(18)37-4)19(28)20(12)30-22(31-23)21(29)34/h5-7,10,16H,8-9,11H2,1-4H3,(H2,29,34)(H,35,36).
What are the key properties of 2-tert-butyl-4-[2-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid?
2-tert-butyl-4-[2-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 533.96 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[2-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 122601946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).