tert-butyl 4-[7-[[8-(2-methoxyphenyl)quinazolin-2-yl]amino]-2,2-dimethyl-3H-1-benzofuran-4-yl]piperidine-1-carboxylate

C35H40N4O4 — CID 122648841

IUPACtert-butyl 4-[7-[[8-(2-methoxyphenyl)quinazolin-2-yl]amino]-2,2-dimethyl-3H-1-benzofuran-4-yl]piperidine-1-carboxylate
SMILESCOc1ccccc1-c1cccc2cnc(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)c4c3OC(C)(C)C4)nc12
InChIInChI=1S/C35H40N4O4/c1-34(2,3)43-33(40)39-18-16-22(17-19-39)24-14-15-28(31-27(24)20-35(4,5)42-31)37-32-36-21-23-10-9-12-26(30(23)38-32)25-11-7-8-13-29(25)41-6/h7-15,21-22H,16-20H2,1-6H3,(H,36,37,38)
InChIKeyCNTZVFHJZNNHTL-UHFFFAOYSA-N
MW580.73 g/mol
LogP7.88
Rot. Bonds5

About tert-butyl 4-[7-[[8-(2-methoxyphenyl)quinazolin-2-yl]amino]-2,2-dimethyl-3H-1-benzofuran-4-yl]piperidine-1-carboxylate

tert-butyl 4-[7-[[8-(2-methoxyphenyl)quinazolin-2-yl]amino]-2,2-dimethyl-3H-1-benzofuran-4-yl]piperidine-1-carboxylate (PubChem CID 122648841) has the molecular formula C35H40N4O4 and a molecular weight of 580.73 g/mol. Its IUPAC name is tert-butyl 4-[7-[[8-(2-methoxyphenyl)quinazolin-2-yl]amino]-2,2-dimethyl-3H-1-benzofuran-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-[[8-(2-methoxyphenyl)quinazolin-2-yl]amino]-2,2-dimethyl-3H-1-benzofuran-4-yl]piperidine-1-carboxylate
PubChem CID122648841
Molecular FormulaC35H40N4O4
Molecular Weight580.73 g/mol
Exact Mass580.30
IUPAC Nametert-butyl 4-[7-[[8-(2-methoxyphenyl)quinazolin-2-yl]amino]-2,2-dimethyl-3H-1-benzofuran-4-yl]piperidine-1-carboxylate
SMILESCOc1ccccc1-c1cccc2cnc(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)c4c3OC(C)(C)C4)nc12
InChIInChI=1S/C35H40N4O4/c1-34(2,3)43-33(40)39-18-16-22(17-19-39)24-14-15-28(31-27(24)20-35(4,5)42-31)37-32-36-21-23-10-9-12-26(30(23)38-32)25-11-7-8-13-29(25)41-6/h7-15,21-22H,16-20H2,1-6H3,(H,36,37,38)
InChIKeyCNTZVFHJZNNHTL-UHFFFAOYSA-N
XLogP7.88
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.73
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[7-[[8-(2-methoxyphenyl)quinazolin-2-yl]amino]-2,2-dimethyl-3H-1-benzofuran-4-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[(2R)-7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-2-methyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;8-[2-methoxy-4-(trifluoromethyl)phenyl]-N-[(2R)-2-methyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl]quinazolin-2-amine;2,2,2-trifluoroacetic acid
CID 158913212
N-(3-cyclohexyl-1-propan-2-ylpyrazol-5-yl)-6-fluoro-8-(2-methoxyphenyl)quinazolin-2-amine;N-(3-cyclohexyl-1-propan-2-ylpyrazol-5-yl)-8-(2-methoxyphenyl)quinazolin-2-amine;N-(2,2-dimethyl-4-piperidin-4-yl-3H-1-benzofuran-7-yl)-8-(2-methoxyphenyl)quinazolin-2-amine;6-fluoro-8-(2-methoxyphenyl)-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine;8-(2-methoxyphenyl)-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine
CID 157423068
[3-methoxy-4-[2-[(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)amino]quinazolin-8-yl]phenyl]-morpholin-4-ylmethanone
CID 122648805
8-bromo-2-chloroquinazoline;4-bromo-3-methoxybenzoic acid;(4-bromo-3-methoxyphenyl)-morpholin-4-ylmethanone;tert-butyl 4-[7-[[8-[2-methoxy-4-(morpholine-4-carbonyl)phenyl]quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;[4-(2-chloroquinazolin-8-yl)-3-methoxyphenyl]-morpholin-4-ylmethanone;[3-methoxy-4-[2-[(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)amino]quinazolin-8-yl]phenyl]-morpholin-4-ylmethanone;[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone;morpholine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,2,2-trifluoroacetic acid
CID 161429538
tert-butyl 4-[2-[5-[[8-(2-ethoxyphenyl)quinazolin-2-yl]amino]-2-methylanilino]-2-oxoethyl]piperazine-1-carboxylate
CID 178178425
tert-butyl 4-[3-methoxy-4-[[7-[2-[methyl(methylsulfonyl)amino]phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
CID 122648795
tert-butyl 4-[4-[[5-bromo-4-[2-(methylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-1-carboxylate
CID 158127464
8-bromo-2-chloroquinazoline;tert-butyl 4-[4-[[8-(2-methoxy-4-methylsulfonylphenyl)quinazolin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;2-chloro-8-(2-methoxy-4-methylsulfonylphenyl)quinazoline;N-(1-cyclohexylpyrazol-4-yl)-8-(2-methoxy-4-methylsulfonylphenyl)quinazolin-2-amine
CID 157201748
tert-butyl 4-[4-[[7-(2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]piperidine-1-carboxylate;2-chloro-7-(2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidine;7-(2-methoxyphenyl)-6-methyl-N-(4-piperidin-4-yl-2-propan-2-yloxyphenyl)thieno[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 161093133
tert-butyl 4-[[4-(4-methoxyindol-1-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 91362323
tert-butyl 4-(quinolin-3-ylamino)piperidine-1-carboxylate
CID 67196651
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-[[8-(2-methoxyphenyl)quinazolin-2-yl]amino]-2,2-dimethyl-3H-1-benzofuran-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-[[8-(2-methoxyphenyl)quinazolin-2-yl]amino]-2,2-dimethyl-3H-1-benzofuran-4-yl]piperidine-1-carboxylate (CID 122648841) is tert-butyl 4-[7-[[8-(2-methoxyphenyl)quinazolin-2-yl]amino]-2,2-dimethyl-3H-1-benzofuran-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-[[8-(2-methoxyphenyl)quinazolin-2-yl]amino]-2,2-dimethyl-3H-1-benzofuran-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-[[8-(2-methoxyphenyl)quinazolin-2-yl]amino]-2,2-dimethyl-3H-1-benzofuran-4-yl]piperidine-1-carboxylate is COc1ccccc1-c1cccc2cnc(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)c4c3OC(C)(C)C4)nc12.
What is the InChIKey of tert-butyl 4-[7-[[8-(2-methoxyphenyl)quinazolin-2-yl]amino]-2,2-dimethyl-3H-1-benzofuran-4-yl]piperidine-1-carboxylate?
The InChIKey is CNTZVFHJZNNHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O4/c1-34(2,3)43-33(40)39-18-16-22(17-19-39)24-14-15-28(31-27(24)20-35(4,5)42-31)37-32-36-21-23-10-9-12-26(30(23)38-32)25-11-7-8-13-29(25)41-6/h7-15,21-22H,16-20H2,1-6H3,(H,36,37,38).
What are the key properties of tert-butyl 4-[7-[[8-(2-methoxyphenyl)quinazolin-2-yl]amino]-2,2-dimethyl-3H-1-benzofuran-4-yl]piperidine-1-carboxylate?
tert-butyl 4-[7-[[8-(2-methoxyphenyl)quinazolin-2-yl]amino]-2,2-dimethyl-3H-1-benzofuran-4-yl]piperidine-1-carboxylate has a molecular weight of 580.73 g/mol, XLogP of 7.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-[[8-(2-methoxyphenyl)quinazolin-2-yl]amino]-2,2-dimethyl-3H-1-benzofuran-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 122648841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).