2-tert-butyl-4-[2-carbamoyl-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylic acid

C28H27ClFN5O4 — CID 118009530

IUPAC2-tert-butyl-4-[2-carbamoyl-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylic acid
SMILESCC(C)(C)C1CN(c2nc(C(N)=O)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CCN1C(=O)O
InChIInChI=1S/C28H27ClFN5O4/c1-28(2,3)20-13-34(8-9-35(20)27(38)39)26-18-12-19(29)21(22(30)23(18)32-25(33-26)24(31)37)17-11-15(36)10-14-6-4-5-7-16(14)17/h4-7,10-12,20,36H,8-9,13H2,1-3H3,(H2,31,37)(H,38,39)
InChIKeyOUXVAGTYOWEXRC-UHFFFAOYSA-N
MW552.01 g/mol
LogP5.26
Rot. Bonds3

About 2-tert-butyl-4-[2-carbamoyl-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylic acid

2-tert-butyl-4-[2-carbamoyl-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylic acid (PubChem CID 118009530) has the molecular formula C28H27ClFN5O4 and a molecular weight of 552.01 g/mol. Its IUPAC name is 2-tert-butyl-4-[2-carbamoyl-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[2-carbamoyl-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylic acid
PubChem CID118009530
Molecular FormulaC28H27ClFN5O4
Molecular Weight552.01 g/mol
Exact Mass551.17
IUPAC Name2-tert-butyl-4-[2-carbamoyl-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylic acid
SMILESCC(C)(C)C1CN(c2nc(C(N)=O)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CCN1C(=O)O
InChIInChI=1S/C28H27ClFN5O4/c1-28(2,3)20-13-34(8-9-35(20)27(38)39)26-18-12-19(29)21(22(30)23(18)32-25(33-26)24(31)37)17-11-15(36)10-14-6-4-5-7-16(14)17/h4-7,10-12,20,36H,8-9,13H2,1-3H3,(H2,31,37)(H,38,39)
InChIKeyOUXVAGTYOWEXRC-UHFFFAOYSA-N
XLogP5.26
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.01
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[2-carbamoyl-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[2-carbamoyl-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylic acid (CID 118009530) is 2-tert-butyl-4-[2-carbamoyl-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[2-carbamoyl-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[2-carbamoyl-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylic acid is CC(C)(C)C1CN(c2nc(C(N)=O)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-4-[2-carbamoyl-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylic acid?
The InChIKey is OUXVAGTYOWEXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN5O4/c1-28(2,3)20-13-34(8-9-35(20)27(38)39)26-18-12-19(29)21(22(30)23(18)32-25(33-26)24(31)37)17-11-15(36)10-14-6-4-5-7-16(14)17/h4-7,10-12,20,36H,8-9,13H2,1-3H3,(H2,31,37)(H,38,39).
What are the key properties of 2-tert-butyl-4-[2-carbamoyl-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylic acid?
2-tert-butyl-4-[2-carbamoyl-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 552.01 g/mol, XLogP of 5.26, 3 rotatable bonds, 3 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-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 118009530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).