tert-butyl 4-[(6-bromo-8-prop-1-en-2-ylquinazolin-2-yl)amino]piperidine-1-carboxylate

C21H27BrN4O2 — CID 176973174

IUPACtert-butyl 4-[(6-bromo-8-prop-1-en-2-ylquinazolin-2-yl)amino]piperidine-1-carboxylate
SMILESC=C(C)c1cc(Br)cc2cnc(NC3CCN(C(=O)OC(C)(C)C)CC3)nc12
InChIInChI=1S/C21H27BrN4O2/c1-13(2)17-11-15(22)10-14-12-23-19(25-18(14)17)24-16-6-8-26(9-7-16)20(27)28-21(3,4)5/h10-12,16H,1,6-9H2,2-5H3,(H,23,24,25)
InChIKeyKOPAVSZJUOMCNI-UHFFFAOYSA-N
MW447.38 g/mol
LogP5.24
Rot. Bonds3

About tert-butyl 4-[(6-bromo-8-prop-1-en-2-ylquinazolin-2-yl)amino]piperidine-1-carboxylate

tert-butyl 4-[(6-bromo-8-prop-1-en-2-ylquinazolin-2-yl)amino]piperidine-1-carboxylate (PubChem CID 176973174) has the molecular formula C21H27BrN4O2 and a molecular weight of 447.38 g/mol. Its IUPAC name is tert-butyl 4-[(6-bromo-8-prop-1-en-2-ylquinazolin-2-yl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(6-bromo-8-prop-1-en-2-ylquinazolin-2-yl)amino]piperidine-1-carboxylate
PubChem CID176973174
Molecular FormulaC21H27BrN4O2
Molecular Weight447.38 g/mol
Exact Mass446.13
IUPAC Nametert-butyl 4-[(6-bromo-8-prop-1-en-2-ylquinazolin-2-yl)amino]piperidine-1-carboxylate
SMILESC=C(C)c1cc(Br)cc2cnc(NC3CCN(C(=O)OC(C)(C)C)CC3)nc12
InChIInChI=1S/C21H27BrN4O2/c1-13(2)17-11-15(22)10-14-12-23-19(25-18(14)17)24-16-6-8-26(9-7-16)20(27)28-21(3,4)5/h10-12,16H,1,6-9H2,2-5H3,(H,23,24,25)
InChIKeyKOPAVSZJUOMCNI-UHFFFAOYSA-N
XLogP5.24
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.38
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[(6-bromo-8-prop-1-en-2-ylquinazolin-2-yl)amino]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

Related Compounds

N-[3-[(6-bromoquinazolin-2-yl)amino]phenyl]acetamide
CID 145964189
tert-butyl (3S)-3-[[6-(2-aminopyrimidin-5-yl)quinazolin-4-yl]amino]pyrrolidine-1-carboxylate
CID 145970384
tert-Butyl 2-(2-(2-(6-bromoquinazolin-4-ylamino)ethoxy)ethoxy)ethylcarbamate
CID 16044797
Ethyl (2R,4S)-4-[(5-bromo-2-pyrimidinyl)amino]-2-ethyl-3,4-dihydro-6-(trifluoromethyl)-1(2H)-quinolinecarboxylate
CID 66892215
ethyl 4-[(5-bromopyrimidin-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 67506228
ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 86611847
ethyl (2R,4S)-4-[[5-bromo-4-[(6-bromopyridin-2-yl)methyl]pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 87193042
(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 87425300
ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]amino]-6-bromo-2-ethyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 87425517
ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-6-bromo-2-ethyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 87429574
4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 123278302
6-bromo-N-[(1R)-1-(2-fluoro-5-pyrimidin-5-ylphenyl)ethyl]quinolin-4-amine
CID 126531405

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(6-bromo-8-prop-1-en-2-ylquinazolin-2-yl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(6-bromo-8-prop-1-en-2-ylquinazolin-2-yl)amino]piperidine-1-carboxylate (CID 176973174) is tert-butyl 4-[(6-bromo-8-prop-1-en-2-ylquinazolin-2-yl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(6-bromo-8-prop-1-en-2-ylquinazolin-2-yl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(6-bromo-8-prop-1-en-2-ylquinazolin-2-yl)amino]piperidine-1-carboxylate is C=C(C)c1cc(Br)cc2cnc(NC3CCN(C(=O)OC(C)(C)C)CC3)nc12.
What is the InChIKey of tert-butyl 4-[(6-bromo-8-prop-1-en-2-ylquinazolin-2-yl)amino]piperidine-1-carboxylate?
The InChIKey is KOPAVSZJUOMCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN4O2/c1-13(2)17-11-15(22)10-14-12-23-19(25-18(14)17)24-16-6-8-26(9-7-16)20(27)28-21(3,4)5/h10-12,16H,1,6-9H2,2-5H3,(H,23,24,25).
What are the key properties of tert-butyl 4-[(6-bromo-8-prop-1-en-2-ylquinazolin-2-yl)amino]piperidine-1-carboxylate?
tert-butyl 4-[(6-bromo-8-prop-1-en-2-ylquinazolin-2-yl)amino]piperidine-1-carboxylate has a molecular weight of 447.38 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(6-bromo-8-prop-1-en-2-ylquinazolin-2-yl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 176973174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).