2-[4-[6-[3-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)propoxy]-7-methoxyquinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide

C34H36F3N5O3 — CID 170160198

IUPAC2-[4-[6-[3-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)propoxy]-7-methoxyquinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESCCN1CC2(C1)CN(CCCOc1cc3c(-c4ccc(C(C(N)=O)c5ccc(C(F)(F)F)cc5)cc4)ncnc3cc1OC)C2
InChIInChI=1S/C34H36F3N5O3/c1-3-41-17-33(18-41)19-42(20-33)13-4-14-45-29-15-26-27(16-28(29)44-2)39-21-40-31(26)24-7-5-22(6-8-24)30(32(38)43)23-9-11-25(12-10-23)34(35,36)37/h5-12,15-16,21,30H,3-4,13-14,17-20H2,1-2H3,(H2,38,43)
InChIKeyXJGQIOAEUSNGMW-UHFFFAOYSA-N
MW619.69 g/mol
LogP5.35
Rot. Bonds11

About 2-[4-[6-[3-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)propoxy]-7-methoxyquinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide

2-[4-[6-[3-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)propoxy]-7-methoxyquinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 170160198) has the molecular formula C34H36F3N5O3 and a molecular weight of 619.69 g/mol. Its IUPAC name is 2-[4-[6-[3-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)propoxy]-7-methoxyquinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[6-[3-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)propoxy]-7-methoxyquinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID170160198
Molecular FormulaC34H36F3N5O3
Molecular Weight619.69 g/mol
Exact Mass619.28
IUPAC Name2-[4-[6-[3-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)propoxy]-7-methoxyquinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESCCN1CC2(C1)CN(CCCOc1cc3c(-c4ccc(C(C(N)=O)c5ccc(C(F)(F)F)cc5)cc4)ncnc3cc1OC)C2
InChIInChI=1S/C34H36F3N5O3/c1-3-41-17-33(18-41)19-42(20-33)13-4-14-45-29-15-26-27(16-28(29)44-2)39-21-40-31(26)24-7-5-22(6-8-24)30(32(38)43)23-9-11-25(12-10-23)34(35,36)37/h5-12,15-16,21,30H,3-4,13-14,17-20H2,1-2H3,(H2,38,43)
InChIKeyXJGQIOAEUSNGMW-UHFFFAOYSA-N
XLogP5.35
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.69
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-[6-[3-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)propoxy]-7-methoxyquinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide with MolForge

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Related Compounds

2-[4-[7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 170160499
2-[4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 170159674
2-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 170160385
2-[2-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 170160324
2-[2-[4-[6-methoxy-7-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]phenyl]-4-(trifluoromethyl)phenyl]acetamide
CID 175574364
2-[4-[7-[(1-ethylpiperidin-3-yl)methoxy]-6-methoxyquinazolin-4-yl]phenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide
CID 170160117
1-[2-chloro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 164900961
1-[3-[6,7-dimethoxy-2-[4-(trifluoromethyl)phenyl]quinolin-4-yl]oxypropyl]piperidin-4-ol
CID 162669640
2-[4-[3-(4-amino-6-methoxyquinazolin-7-yl)oxypropyl]piperazin-1-yl]ethanol
CID 141094981
1-[4-[3-(4-chloro-7-methoxyquinazolin-6-yl)oxypropyl]piperazin-1-yl]ethanone
CID 58960248
N-(5-chloro-2-fluorophenyl)-7-methoxy-6-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]quinazolin-4-amine
CID 71616847
7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]-N-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]quinazolin-4-amine
CID 46225649

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[3-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)propoxy]-7-methoxyquinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[4-[6-[3-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)propoxy]-7-methoxyquinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide (CID 170160198) is 2-[4-[6-[3-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)propoxy]-7-methoxyquinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-[6-[3-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)propoxy]-7-methoxyquinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-[6-[3-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)propoxy]-7-methoxyquinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide is CCN1CC2(C1)CN(CCCOc1cc3c(-c4ccc(C(C(N)=O)c5ccc(C(F)(F)F)cc5)cc4)ncnc3cc1OC)C2.
What is the InChIKey of 2-[4-[6-[3-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)propoxy]-7-methoxyquinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is XJGQIOAEUSNGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F3N5O3/c1-3-41-17-33(18-41)19-42(20-33)13-4-14-45-29-15-26-27(16-28(29)44-2)39-21-40-31(26)24-7-5-22(6-8-24)30(32(38)43)23-9-11-25(12-10-23)34(35,36)37/h5-12,15-16,21,30H,3-4,13-14,17-20H2,1-2H3,(H2,38,43).
What are the key properties of 2-[4-[6-[3-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)propoxy]-7-methoxyquinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide?
2-[4-[6-[3-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)propoxy]-7-methoxyquinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 619.69 g/mol, XLogP of 5.35, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[3-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)propoxy]-7-methoxyquinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 170160198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).