tert-butyl 4-[[3-(7-fluoro-2-methylindazol-5-yl)-4-oxoquinazolin-6-yl]-methylamino]piperidine-1-carboxylate

C27H31FN6O3 — CID 156888186

IUPACtert-butyl 4-[[3-(7-fluoro-2-methylindazol-5-yl)-4-oxoquinazolin-6-yl]-methylamino]piperidine-1-carboxylate
SMILESCN(c1ccc2ncn(-c3cc(F)c4nn(C)cc4c3)c(=O)c2c1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C27H31FN6O3/c1-27(2,3)37-26(36)33-10-8-18(9-11-33)32(5)19-6-7-23-21(13-19)25(35)34(16-29-23)20-12-17-15-31(4)30-24(17)22(28)14-20/h6-7,12-16,18H,8-11H2,1-5H3
InChIKeyYPXSUVAGZIOOQA-UHFFFAOYSA-N
MW506.58 g/mol
LogP4.25
Rot. Bonds3

About tert-butyl 4-[[3-(7-fluoro-2-methylindazol-5-yl)-4-oxoquinazolin-6-yl]-methylamino]piperidine-1-carboxylate

tert-butyl 4-[[3-(7-fluoro-2-methylindazol-5-yl)-4-oxoquinazolin-6-yl]-methylamino]piperidine-1-carboxylate (PubChem CID 156888186) has the molecular formula C27H31FN6O3 and a molecular weight of 506.58 g/mol. Its IUPAC name is tert-butyl 4-[[3-(7-fluoro-2-methylindazol-5-yl)-4-oxoquinazolin-6-yl]-methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-(7-fluoro-2-methylindazol-5-yl)-4-oxoquinazolin-6-yl]-methylamino]piperidine-1-carboxylate
PubChem CID156888186
Molecular FormulaC27H31FN6O3
Molecular Weight506.58 g/mol
Exact Mass506.24
IUPAC Nametert-butyl 4-[[3-(7-fluoro-2-methylindazol-5-yl)-4-oxoquinazolin-6-yl]-methylamino]piperidine-1-carboxylate
SMILESCN(c1ccc2ncn(-c3cc(F)c4nn(C)cc4c3)c(=O)c2c1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C27H31FN6O3/c1-27(2,3)37-26(36)33-10-8-18(9-11-33)32(5)19-6-7-23-21(13-19)25(35)34(16-29-23)20-12-17-15-31(4)30-24(17)22(28)14-20/h6-7,12-16,18H,8-11H2,1-5H3
InChIKeyYPXSUVAGZIOOQA-UHFFFAOYSA-N
XLogP4.25
TPSA85.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[[3-(7-fluoro-2-methylindazol-5-yl)-4-oxoquinazolin-6-yl]-methylamino]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3R)-3-[[7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-methylamino]pyrrolidine-1-carboxylate
CID 168978617
3-(7-fluoro-2-methylindazol-5-yl)-6-piperazin-1-ylquinazolin-4-one
CID 156888276
tert-butyl 4-[[5-[(7-fluoro-2-methylindazol-5-yl)carbamoyl]-4-methoxypyrimidin-2-yl]-methylamino]piperidine-1-carboxylate
CID 172551800
tert-butyl 4-(4-chloro-N-methylanilino)piperidine-1-carboxylate
CID 169123222
tert-butyl 4-[7-(2,7-dimethylindazol-5-yl)-5,8-difluoro-4-oxoquinazolin-3-yl]piperidine-1-carboxylate
CID 168756161
tert-butyl 4-[(6-bromo-4-oxoquinazolin-3-yl)methyl]piperidine-1-carboxylate
CID 164529534
5-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyridine-2-carboxylic acid
CID 175563782
tert-butyl 4-[methyl-(7-oxo-8H-1,8-naphthyridin-3-yl)amino]piperidine-1-carboxylate
CID 168978985
tert-butyl 4-[5-(6-hydroxy-2,7-dimethylindazol-5-yl)triazolo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate
CID 168902295
tert-butyl 4-(N-acetyl-4-fluoroanilino)piperidine-1-carboxylate;ethane
CID 143303337
tert-butyl (2S,6S)-4-[8-fluoro-2-[6-(methoxymethoxy)-2,7-dimethylindazol-5-yl]quinolin-6-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 168978237
tert-butyl 4-[7-fluoro-5-(2-methyl-1,3-benzothiazol-6-yl)indazol-2-yl]piperidine-1-carboxylate
CID 168902454

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-(7-fluoro-2-methylindazol-5-yl)-4-oxoquinazolin-6-yl]-methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-(7-fluoro-2-methylindazol-5-yl)-4-oxoquinazolin-6-yl]-methylamino]piperidine-1-carboxylate (CID 156888186) is tert-butyl 4-[[3-(7-fluoro-2-methylindazol-5-yl)-4-oxoquinazolin-6-yl]-methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-(7-fluoro-2-methylindazol-5-yl)-4-oxoquinazolin-6-yl]-methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-(7-fluoro-2-methylindazol-5-yl)-4-oxoquinazolin-6-yl]-methylamino]piperidine-1-carboxylate is CN(c1ccc2ncn(-c3cc(F)c4nn(C)cc4c3)c(=O)c2c1)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[3-(7-fluoro-2-methylindazol-5-yl)-4-oxoquinazolin-6-yl]-methylamino]piperidine-1-carboxylate?
The InChIKey is YPXSUVAGZIOOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O3/c1-27(2,3)37-26(36)33-10-8-18(9-11-33)32(5)19-6-7-23-21(13-19)25(35)34(16-29-23)20-12-17-15-31(4)30-24(17)22(28)14-20/h6-7,12-16,18H,8-11H2,1-5H3.
What are the key properties of tert-butyl 4-[[3-(7-fluoro-2-methylindazol-5-yl)-4-oxoquinazolin-6-yl]-methylamino]piperidine-1-carboxylate?
tert-butyl 4-[[3-(7-fluoro-2-methylindazol-5-yl)-4-oxoquinazolin-6-yl]-methylamino]piperidine-1-carboxylate has a molecular weight of 506.58 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-(7-fluoro-2-methylindazol-5-yl)-4-oxoquinazolin-6-yl]-methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 156888186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).