tert-butyl 4-[8-fluoro-5-methoxy-7-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]quinazolin-4-yl]piperazine-1-carboxylate

C31H37FN6O4 — CID 146251095

IUPACtert-butyl 4-[8-fluoro-5-methoxy-7-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]quinazolin-4-yl]piperazine-1-carboxylate
SMILESCOc1cc(-c2c(C)ccc3c2ncn3C2CCCCO2)c(F)c2ncnc(N3CCN(C(=O)OC(C)(C)C)CC3)c12
InChIInChI=1S/C31H37FN6O4/c1-19-9-10-21-27(35-18-38(21)23-8-6-7-15-41-23)24(19)20-16-22(40-5)25-28(26(20)32)33-17-34-29(25)36-11-13-37(14-12-36)30(39)42-31(2,3)4/h9-10,16-18,23H,6-8,11-15H2,1-5H3
InChIKeyZPKSHHORNJKJFK-UHFFFAOYSA-N
MW576.67 g/mol
LogP5.86
Rot. Bonds4

About tert-butyl 4-[8-fluoro-5-methoxy-7-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]quinazolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[8-fluoro-5-methoxy-7-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]quinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 146251095) has the molecular formula C31H37FN6O4 and a molecular weight of 576.67 g/mol. Its IUPAC name is tert-butyl 4-[8-fluoro-5-methoxy-7-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]quinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[8-fluoro-5-methoxy-7-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]quinazolin-4-yl]piperazine-1-carboxylate
PubChem CID146251095
Molecular FormulaC31H37FN6O4
Molecular Weight576.67 g/mol
Exact Mass576.29
IUPAC Nametert-butyl 4-[8-fluoro-5-methoxy-7-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]quinazolin-4-yl]piperazine-1-carboxylate
SMILESCOc1cc(-c2c(C)ccc3c2ncn3C2CCCCO2)c(F)c2ncnc(N3CCN(C(=O)OC(C)(C)C)CC3)c12
InChIInChI=1S/C31H37FN6O4/c1-19-9-10-21-27(35-18-38(21)23-8-6-7-15-41-23)24(19)20-16-22(40-5)25-28(26(20)32)33-17-34-29(25)36-11-13-37(14-12-36)30(39)42-31(2,3)4/h9-10,16-18,23H,6-8,11-15H2,1-5H3
InChIKeyZPKSHHORNJKJFK-UHFFFAOYSA-N
XLogP5.86
TPSA94.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.67
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl 4-(7-bromo-8-fluoro-5-methoxyquinazolin-4-yl)piperazine-1-carboxylate
CID 142468997
tert-butyl 4-[8-[hydroxy-[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]quinazolin-4-yl]piperazine-1-carboxylate
CID 139345949
tert-butyl 4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazine-1-carboxylate
CID 156527886
tert-butyl 4-[7-(3-amino-6-fluoro-2-methylphenyl)-6-chloro-8-fluoro-5-methoxyquinazolin-4-yl]piperazine-1-carboxylate
CID 146251116
tert-butyl 4-[6-chloro-8-fluoro-5-methoxy-7-(1-methoxy-7-methylisoquinolin-8-yl)quinazolin-4-yl]piperazine-1-carboxylate
CID 146250864
tert-butyl 4-(7-bromo-8-chloro-6-fluoro-5-methoxyquinazolin-4-yl)piperazine-1-carboxylate
CID 146251151
(7S)-11-chloro-13-fluoro-12-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene
CID 155783775
tert-butyl 4-[[[6-(3-bromo-4-methoxyphenyl)-9-(oxan-2-yl)purin-2-yl]amino]methyl]piperidine-1-carboxylate
CID 71118101
tert-butyl 4-(5-methoxypyrimidin-4-yl)piperazine-1-carboxylate
CID 156898070
tert-butyl 4-[8-[acetyloxy-[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[8-[[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]quinazolin-4-yl]piperazine-1-carboxylate;methane
CID 161315151
tert-butyl 3-[3-chloro-5-fluoro-4-[5-methyl-1-(oxan-2-yl)indazol-4-yl]phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 167376489
tert-butyl 4-(6-chloro-8-fluoro-7-methylquinazolin-4-yl)piperazine-1-carboxylate
CID 139540046

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[8-fluoro-5-methoxy-7-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]quinazolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[8-fluoro-5-methoxy-7-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]quinazolin-4-yl]piperazine-1-carboxylate (CID 146251095) is tert-butyl 4-[8-fluoro-5-methoxy-7-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]quinazolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[8-fluoro-5-methoxy-7-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]quinazolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[8-fluoro-5-methoxy-7-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]quinazolin-4-yl]piperazine-1-carboxylate is COc1cc(-c2c(C)ccc3c2ncn3C2CCCCO2)c(F)c2ncnc(N3CCN(C(=O)OC(C)(C)C)CC3)c12.
What is the InChIKey of tert-butyl 4-[8-fluoro-5-methoxy-7-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]quinazolin-4-yl]piperazine-1-carboxylate?
The InChIKey is ZPKSHHORNJKJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN6O4/c1-19-9-10-21-27(35-18-38(21)23-8-6-7-15-41-23)24(19)20-16-22(40-5)25-28(26(20)32)33-17-34-29(25)36-11-13-37(14-12-36)30(39)42-31(2,3)4/h9-10,16-18,23H,6-8,11-15H2,1-5H3.
What are the key properties of tert-butyl 4-[8-fluoro-5-methoxy-7-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]quinazolin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[8-fluoro-5-methoxy-7-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]quinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 576.67 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[8-fluoro-5-methoxy-7-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]quinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 146251095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).