tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[(3-fluoro-2-pyridinyl)methoxymethyl]quinazolin-4-yl]piperazine-1-carboxylate

C24H25BrClF2N5O3 — CID 122601904

IUPACtert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[(3-fluoro-2-pyridinyl)methoxymethyl]quinazolin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(COCc3ncccc3F)nc3c(F)c(Br)c(Cl)cc23)CC1
InChIInChI=1S/C24H25BrClF2N5O3/c1-24(2,3)36-23(34)33-9-7-32(8-10-33)22-14-11-15(26)19(25)20(28)21(14)30-18(31-22)13-35-12-17-16(27)5-4-6-29-17/h4-6,11H,7-10,12-13H2,1-3H3
InChIKeyATDAEYUWLIBHET-UHFFFAOYSA-N
MW584.85 g/mol
LogP5.49
Rot. Bonds5

About tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[(3-fluoro-2-pyridinyl)methoxymethyl]quinazolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[(3-fluoro-2-pyridinyl)methoxymethyl]quinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 122601904) has the molecular formula C24H25BrClF2N5O3 and a molecular weight of 584.85 g/mol. Its IUPAC name is tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[(3-fluoro-2-pyridinyl)methoxymethyl]quinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[(3-fluoro-2-pyridinyl)methoxymethyl]quinazolin-4-yl]piperazine-1-carboxylate
PubChem CID122601904
Molecular FormulaC24H25BrClF2N5O3
Molecular Weight584.85 g/mol
Exact Mass583.08
IUPAC Nametert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[(3-fluoro-2-pyridinyl)methoxymethyl]quinazolin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(COCc3ncccc3F)nc3c(F)c(Br)c(Cl)cc23)CC1
InChIInChI=1S/C24H25BrClF2N5O3/c1-24(2,3)36-23(34)33-9-7-32(8-10-33)22-14-11-15(26)19(25)20(28)21(14)30-18(31-22)13-35-12-17-16(27)5-4-6-29-17/h4-6,11H,7-10,12-13H2,1-3H3
InChIKeyATDAEYUWLIBHET-UHFFFAOYSA-N
XLogP5.49
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.85
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[(3-fluoro-2-pyridinyl)methoxymethyl]quinazolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[(3-fluoro-2-pyridinyl)methoxymethyl]quinazolin-4-yl]piperazine-1-carboxylate (CID 122601904) is tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[(3-fluoro-2-pyridinyl)methoxymethyl]quinazolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[(3-fluoro-2-pyridinyl)methoxymethyl]quinazolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[(3-fluoro-2-pyridinyl)methoxymethyl]quinazolin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(COCc3ncccc3F)nc3c(F)c(Br)c(Cl)cc23)CC1.
What is the InChIKey of tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[(3-fluoro-2-pyridinyl)methoxymethyl]quinazolin-4-yl]piperazine-1-carboxylate?
The InChIKey is ATDAEYUWLIBHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrClF2N5O3/c1-24(2,3)36-23(34)33-9-7-32(8-10-33)22-14-11-15(26)19(25)20(28)21(14)30-18(31-22)13-35-12-17-16(27)5-4-6-29-17/h4-6,11H,7-10,12-13H2,1-3H3.
What are the key properties of tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[(3-fluoro-2-pyridinyl)methoxymethyl]quinazolin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[(3-fluoro-2-pyridinyl)methoxymethyl]quinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 584.85 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[(3-fluoro-2-pyridinyl)methoxymethyl]quinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 122601904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).