tert-butyl 4-[4-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate

C28H31FN6O3 — CID 126495612

IUPACtert-butyl 4-[4-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCOc1ccccc1-c1cc(F)cc2cnc(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)nc12
InChIInChI=1S/C28H31FN6O3/c1-28(2,3)38-27(36)34-11-9-21(10-12-34)35-17-20(16-31-35)32-26-30-15-18-13-19(29)14-23(25(18)33-26)22-7-5-6-8-24(22)37-4/h5-8,13-17,21H,9-12H2,1-4H3,(H,30,32,33)
InChIKeyFQEBMZPPOTZQJX-UHFFFAOYSA-N
MW518.59 g/mol
LogP5.96
Rot. Bonds5

About tert-butyl 4-[4-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 126495612) has the molecular formula C28H31FN6O3 and a molecular weight of 518.59 g/mol. Its IUPAC name is tert-butyl 4-[4-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID126495612
Molecular FormulaC28H31FN6O3
Molecular Weight518.59 g/mol
Exact Mass518.24
IUPAC Nametert-butyl 4-[4-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCOc1ccccc1-c1cc(F)cc2cnc(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)nc12
InChIInChI=1S/C28H31FN6O3/c1-28(2,3)38-27(36)34-11-9-21(10-12-34)35-17-20(16-31-35)32-26-30-15-18-13-19(29)14-23(25(18)33-26)22-7-5-6-8-24(22)37-4/h5-8,13-17,21H,9-12H2,1-4H3,(H,30,32,33)
InChIKeyFQEBMZPPOTZQJX-UHFFFAOYSA-N
XLogP5.96
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.59
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[4-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (CID 126495612) is tert-butyl 4-[4-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is COc1ccccc1-c1cc(F)cc2cnc(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)nc12.
What is the InChIKey of tert-butyl 4-[4-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is FQEBMZPPOTZQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O3/c1-28(2,3)38-27(36)34-11-9-21(10-12-34)35-17-20(16-31-35)32-26-30-15-18-13-19(29)14-23(25(18)33-26)22-7-5-6-8-24(22)37-4/h5-8,13-17,21H,9-12H2,1-4H3,(H,30,32,33).
What are the key properties of tert-butyl 4-[4-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 518.59 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 126495612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).