tert-butyl 4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazine-1-carboxylate

C25H28ClFN4O3 — CID 156527886

IUPACtert-butyl 4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazine-1-carboxylate
SMILESCOc1cccc(C)c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)ncnc2c1F
InChIInChI=1S/C25H28ClFN4O3/c1-15-7-6-8-18(33-5)19(15)20-17(26)13-16-22(21(20)27)28-14-29-23(16)30-9-11-31(12-10-30)24(32)34-25(2,3)4/h6-8,13-14H,9-12H2,1-5H3
InChIKeyPAKDRMJKWQOFSH-UHFFFAOYSA-N
MW486.98 g/mol
LogP5.46
Rot. Bonds3

About tert-butyl 4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 156527886) has the molecular formula C25H28ClFN4O3 and a molecular weight of 486.98 g/mol. Its IUPAC name is tert-butyl 4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazine-1-carboxylate
PubChem CID156527886
Molecular FormulaC25H28ClFN4O3
Molecular Weight486.98 g/mol
Exact Mass486.18
IUPAC Nametert-butyl 4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazine-1-carboxylate
SMILESCOc1cccc(C)c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)ncnc2c1F
InChIInChI=1S/C25H28ClFN4O3/c1-15-7-6-8-18(33-5)19(15)20-17(26)13-16-22(21(20)27)28-14-29-23(16)30-9-11-31(12-10-30)24(32)34-25(2,3)4/h6-8,13-14H,9-12H2,1-5H3
InChIKeyPAKDRMJKWQOFSH-UHFFFAOYSA-N
XLogP5.46
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.98
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118018865
tert-butyl (3R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate
CID 129227034
tert-butyl 4-(6-chloro-8-fluoro-7-methylquinazolin-4-yl)piperazine-1-carboxylate
CID 139540046
tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-[(pyrimidin-2-ylmethylamino)methyl]quinazolin-4-yl]piperazine-1-carboxylate
CID 131965147
tert-butyl 4-[7-(3-amino-8-fluoroisoquinolin-1-yl)-6-chloro-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate
CID 146625067
tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate
CID 118010241
tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-(4-methylsulfonylpiperazin-1-yl)quinazoline;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-piperidin-1-ylquinazoline;2-[6-chloro-8-fluoro-4-(4-methylsulfonylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenol;(2-fluoro-6-methoxyphenyl)boronic acid;tribromoborane
CID 158565856
tert-butyl (3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate
CID 178152891
tert-butyl 4-[2,6-dichloro-7-(2-fluoro-6-methoxyphenyl)pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 155344994
(3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid
CID 122602117
tert-butyl 4-[6-chloro-7-[5,7-difluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-benzothiazol-4-yl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate
CID 159475523
tert-butyl 4-[7-(3-amino-6-fluoro-2-methylphenyl)-6-chloro-8-fluoro-5-methoxyquinazolin-4-yl]piperazine-1-carboxylate
CID 146251116

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazine-1-carboxylate (CID 156527886) is tert-butyl 4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazine-1-carboxylate is COc1cccc(C)c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)ncnc2c1F.
What is the InChIKey of tert-butyl 4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazine-1-carboxylate?
The InChIKey is PAKDRMJKWQOFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN4O3/c1-15-7-6-8-18(33-5)19(15)20-17(26)13-16-22(21(20)27)28-14-29-23(16)30-9-11-31(12-10-30)24(32)34-25(2,3)4/h6-8,13-14H,9-12H2,1-5H3.
What are the key properties of tert-butyl 4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 486.98 g/mol, XLogP of 5.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 156527886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).