5-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-[3-methyl-4-[(1E)-1-(2-methyl-1,2,4-triazol-3-yl)buta-1,3-dien-2-yl]oxyphenyl]quinazolin-4-amine

C30H33N7O2 — CID 155483063

IUPAC5-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-[3-methyl-4-[(1E)-1-(2-methyl-1,2,4-triazol-3-yl)buta-1,3-dien-2-yl]oxyphenyl]quinazolin-4-amine
SMILESC=C/C(=C\c1ncnn1C)Oc1ccc(Nc2ncnc3cccc(OC4C[C@H]5CC[C@@H](C4)N5C)c23)cc1C
InChIInChI=1S/C30H33N7O2/c1-5-23(16-28-32-18-34-37(28)4)38-26-12-9-20(13-19(26)2)35-30-29-25(31-17-33-30)7-6-8-27(29)39-24-14-21-10-11-22(15-24)36(21)3/h5-9,12-13,16-18,21-22,24H,1,10-11,14-15H2,2-4H3,(H,31,33,35)/b23-16+/t21-,22+,24?
InChIKeyFCZAAIVQODUQCZ-JQLGLGRUSA-N
MW523.64 g/mol
LogP5.42
Rot. Bonds8

About 5-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-[3-methyl-4-[(1E)-1-(2-methyl-1,2,4-triazol-3-yl)buta-1,3-dien-2-yl]oxyphenyl]quinazolin-4-amine

5-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-[3-methyl-4-[(1E)-1-(2-methyl-1,2,4-triazol-3-yl)buta-1,3-dien-2-yl]oxyphenyl]quinazolin-4-amine (PubChem CID 155483063) has the molecular formula C30H33N7O2 and a molecular weight of 523.64 g/mol. Its IUPAC name is 5-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-[3-methyl-4-[(1E)-1-(2-methyl-1,2,4-triazol-3-yl)buta-1,3-dien-2-yl]oxyphenyl]quinazolin-4-amine.

Molecular Properties

Compound Name5-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-[3-methyl-4-[(1E)-1-(2-methyl-1,2,4-triazol-3-yl)buta-1,3-dien-2-yl]oxyphenyl]quinazolin-4-amine
PubChem CID155483063
Molecular FormulaC30H33N7O2
Molecular Weight523.64 g/mol
Exact Mass523.27
IUPAC Name5-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-[3-methyl-4-[(1E)-1-(2-methyl-1,2,4-triazol-3-yl)buta-1,3-dien-2-yl]oxyphenyl]quinazolin-4-amine
SMILESC=C/C(=C\c1ncnn1C)Oc1ccc(Nc2ncnc3cccc(OC4C[C@H]5CC[C@@H](C4)N5C)c23)cc1C
InChIInChI=1S/C30H33N7O2/c1-5-23(16-28-32-18-34-37(28)4)38-26-12-9-20(13-19(26)2)35-30-29-25(31-17-33-30)7-6-8-27(29)39-24-14-21-10-11-22(15-24)36(21)3/h5-9,12-13,16-18,21-22,24H,1,10-11,14-15H2,2-4H3,(H,31,33,35)/b23-16+/t21-,22+,24?
InChIKeyFCZAAIVQODUQCZ-JQLGLGRUSA-N
XLogP5.42
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.64
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 5-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-[3-methyl-4-[(1E)-1-(2-methyl-1,2,4-triazol-3-yl)buta-1,3-dien-2-yl]oxyphenyl]quinazolin-4-amine with MolForge

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Related Compounds

N-(2,6-difluorophenyl)-4-[2-methyl-4-[[6-(prop-2-enoylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]piperidine-1-carboxamide
CID 90988220
N-(3-chloro-4-pyrimidin-2-yloxyphenyl)-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
CID 68883097
N-[4-[4-[1-(cyclobutanecarbonyl)piperidin-4-yl]oxy-3-methylanilino]pyrido[3,4-d]pyrimidin-6-yl]prop-2-enamide
CID 69053722
azepan-1-yl-[2-ethynyl-4-[[5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]methanone
CID 86596659
N-(3-chloro-2H-indazol-5-yl)-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
CID 68888245
2-chloro-4-N-[5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-1-N-pyridin-2-ylbenzene-1,4-diamine;hydrochloride
CID 69456392
[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl] propanoate
CID 90891540
N-[3-chloro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
CID 68949792
7-methoxy-N-(3-methyl-4-phenylmethoxyphenyl)-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
CID 68955817
1-[3-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,4-d]pyrimidin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
CID 170161706
(E)-N-[5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-7-ethoxy-4-[3-methyl-4-[(E)-1-(methylideneamino)-2-(2-methyl-1,2,4-triazol-3-yl)ethenoxy]anilino]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 166890597
N-(1-benzylindol-5-yl)-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;hydrochloride
CID 68882984

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-[3-methyl-4-[(1E)-1-(2-methyl-1,2,4-triazol-3-yl)buta-1,3-dien-2-yl]oxyphenyl]quinazolin-4-amine?
The IUPAC name of 5-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-[3-methyl-4-[(1E)-1-(2-methyl-1,2,4-triazol-3-yl)buta-1,3-dien-2-yl]oxyphenyl]quinazolin-4-amine (CID 155483063) is 5-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-[3-methyl-4-[(1E)-1-(2-methyl-1,2,4-triazol-3-yl)buta-1,3-dien-2-yl]oxyphenyl]quinazolin-4-amine.
What is the SMILES notation for 5-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-[3-methyl-4-[(1E)-1-(2-methyl-1,2,4-triazol-3-yl)buta-1,3-dien-2-yl]oxyphenyl]quinazolin-4-amine?
The canonical SMILES for 5-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-[3-methyl-4-[(1E)-1-(2-methyl-1,2,4-triazol-3-yl)buta-1,3-dien-2-yl]oxyphenyl]quinazolin-4-amine is C=C/C(=C\c1ncnn1C)Oc1ccc(Nc2ncnc3cccc(OC4C[C@H]5CC[C@@H](C4)N5C)c23)cc1C.
What is the InChIKey of 5-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-[3-methyl-4-[(1E)-1-(2-methyl-1,2,4-triazol-3-yl)buta-1,3-dien-2-yl]oxyphenyl]quinazolin-4-amine?
The InChIKey is FCZAAIVQODUQCZ-JQLGLGRUSA-N. The full InChI is InChI=1S/C30H33N7O2/c1-5-23(16-28-32-18-34-37(28)4)38-26-12-9-20(13-19(26)2)35-30-29-25(31-17-33-30)7-6-8-27(29)39-24-14-21-10-11-22(15-24)36(21)3/h5-9,12-13,16-18,21-22,24H,1,10-11,14-15H2,2-4H3,(H,31,33,35)/b23-16+/t21-,22+,24?.
What are the key properties of 5-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-[3-methyl-4-[(1E)-1-(2-methyl-1,2,4-triazol-3-yl)buta-1,3-dien-2-yl]oxyphenyl]quinazolin-4-amine?
5-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-[3-methyl-4-[(1E)-1-(2-methyl-1,2,4-triazol-3-yl)buta-1,3-dien-2-yl]oxyphenyl]quinazolin-4-amine has a molecular weight of 523.64 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-[3-methyl-4-[(1E)-1-(2-methyl-1,2,4-triazol-3-yl)buta-1,3-dien-2-yl]oxyphenyl]quinazolin-4-amine is sourced from PubChem (CID 155483063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).