tert-butyl 4-[2,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate

C24H24Cl2F2N4O3 — CID 122601900

IUPACtert-butyl 4-[2,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate
SMILESCOc1cccc(F)c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(Cl)nc2c1F
InChIInChI=1S/C24H24Cl2F2N4O3/c1-24(2,3)35-23(33)32-10-8-31(9-11-32)21-13-12-14(25)17(19(28)20(13)29-22(26)30-21)18-15(27)6-5-7-16(18)34-4/h5-7,12H,8-11H2,1-4H3
InChIKeyOACOUHIARSERDG-UHFFFAOYSA-N
MW525.38 g/mol
LogP5.95
Rot. Bonds3

About tert-butyl 4-[2,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[2,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 122601900) has the molecular formula C24H24Cl2F2N4O3 and a molecular weight of 525.38 g/mol. Its IUPAC name is tert-butyl 4-[2,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate
PubChem CID122601900
Molecular FormulaC24H24Cl2F2N4O3
Molecular Weight525.38 g/mol
Exact Mass524.12
IUPAC Nametert-butyl 4-[2,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate
SMILESCOc1cccc(F)c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(Cl)nc2c1F
InChIInChI=1S/C24H24Cl2F2N4O3/c1-24(2,3)35-23(33)32-10-8-31(9-11-32)21-13-12-14(25)17(19(28)20(13)29-22(26)30-21)18-15(27)6-5-7-16(18)34-4/h5-7,12H,8-11H2,1-4H3
InChIKeyOACOUHIARSERDG-UHFFFAOYSA-N
XLogP5.95
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.38
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[2,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

Ars-1620
CID 137003167
US11236068, Example 97
CID 146625201
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
1-[4-[6-Chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-3-sulfanylpropan-1-one
CID 135567330
1-[4-[6-Chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]pentan-3-one
CID 160780372
N-(4-chloro-2-fluorophenyl)-2,6-dimethoxy-7-(1-methylpiperidin-3-yl)quinazolin-4-amine
CID 18474784
2-Methylpropyl 4-[2-(2,3-difluoro-6-methoxyphenyl)-7-methylquinazolin-4-yl]piperazine-1-carboxylate
CID 58711834

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate (CID 122601900) is tert-butyl 4-[2,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate is COc1cccc(F)c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(Cl)nc2c1F.
What is the InChIKey of tert-butyl 4-[2,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate?
The InChIKey is OACOUHIARSERDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2F2N4O3/c1-24(2,3)35-23(33)32-10-8-31(9-11-32)21-13-12-14(25)17(19(28)20(13)29-22(26)30-21)18-15(27)6-5-7-16(18)34-4/h5-7,12H,8-11H2,1-4H3.
What are the key properties of tert-butyl 4-[2,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[2,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 525.38 g/mol, XLogP of 5.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 122601900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).