tert-butyl (1S,5R)-3-[7-methoxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C33H36N8O5 — CID 176801672

IUPACtert-butyl (1S,5R)-3-[7-methoxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOc1cc2ncnc(Nc3ccc(Oc4cc5ncnn5cn4)c(C)c3)c2cc1OC1C[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C33H36N8O5/c1-19-10-20(6-9-26(19)45-30-15-29-35-17-38-40(29)18-37-30)39-31-24-13-28(27(43-5)14-25(24)34-16-36-31)44-23-11-21-7-8-22(12-23)41(21)32(42)46-33(2,3)4/h6,9-10,13-18,21-23H,7-8,11-12H2,1-5H3,(H,34,36,39)/t21-,22+,23?
InChIKeyVMKUYMOMTNVCOK-AIZNXBIQSA-N
MW624.70 g/mol
LogP6.23
Rot. Bonds7

About tert-butyl (1S,5R)-3-[7-methoxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,5R)-3-[7-methoxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 176801672) has the molecular formula C33H36N8O5 and a molecular weight of 624.70 g/mol. Its IUPAC name is tert-butyl (1S,5R)-3-[7-methoxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-3-[7-methoxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID176801672
Molecular FormulaC33H36N8O5
Molecular Weight624.70 g/mol
Exact Mass624.28
IUPAC Nametert-butyl (1S,5R)-3-[7-methoxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOc1cc2ncnc(Nc3ccc(Oc4cc5ncnn5cn4)c(C)c3)c2cc1OC1C[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C33H36N8O5/c1-19-10-20(6-9-26(19)45-30-15-29-35-17-38-40(29)18-37-30)39-31-24-13-28(27(43-5)14-25(24)34-16-36-31)44-23-11-21-7-8-22(12-23)41(21)32(42)46-33(2,3)4/h6,9-10,13-18,21-23H,7-8,11-12H2,1-5H3,(H,34,36,39)/t21-,22+,23?
InChIKeyVMKUYMOMTNVCOK-AIZNXBIQSA-N
XLogP6.23
TPSA138.12 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500624.70
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze tert-butyl (1S,5R)-3-[7-methoxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octane-8-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

5-[3-(dimethylamino)cyclopentyl]oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine
CID 146448706
5-(3,3-difluoropiperidin-4-yl)oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine
CID 146510161
1-[3-[4-(1-benzothiophen-6-ylamino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
CID 153021048
5-(2-cyclopropyl-2,6-diazabicyclo[3.2.0]heptan-6-yl)-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine
CID 146510148
N-(3,4-dichlorophenyl)-6-methoxy-7-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]quinazolin-4-amine;hydrochloride
CID 66838541
4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]benzoic acid
CID 69053494
cyclopentyl-[4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidin-1-yl]methanone
CID 11306395
tert-butyl (7R)-16-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate
CID 171095438
tert-butyl 3-[4-[3-fluoro-4-[1-(2-methoxypyrimidin-5-yl)pyrazol-3-yl]oxyanilino]-7-methoxyquinazolin-6-yl]oxyazetidine-1-carboxylate
CID 157047086
1-[4-[4-[3-chloro-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 137376555
4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 91576976
6-(azetidin-3-yloxy)-N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-7-methoxyquinazolin-4-amine
CID 157046929

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-3-[7-methoxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-3-[7-methoxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 176801672) is tert-butyl (1S,5R)-3-[7-methoxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-3-[7-methoxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-3-[7-methoxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is COc1cc2ncnc(Nc3ccc(Oc4cc5ncnn5cn4)c(C)c3)c2cc1OC1C[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1S,5R)-3-[7-methoxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is VMKUYMOMTNVCOK-AIZNXBIQSA-N. The full InChI is InChI=1S/C33H36N8O5/c1-19-10-20(6-9-26(19)45-30-15-29-35-17-38-40(29)18-37-30)39-31-24-13-28(27(43-5)14-25(24)34-16-36-31)44-23-11-21-7-8-22(12-23)41(21)32(42)46-33(2,3)4/h6,9-10,13-18,21-23H,7-8,11-12H2,1-5H3,(H,34,36,39)/t21-,22+,23?.
What are the key properties of tert-butyl (1S,5R)-3-[7-methoxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,5R)-3-[7-methoxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 624.70 g/mol, XLogP of 6.23, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-3-[7-methoxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 176801672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).