3-[2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]azetidine-3-carboxamide

C27H27FN6O2 — CID 170117512

IUPAC3-[2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]azetidine-3-carboxamide
SMILESCN(C)C1CN(c2nc(C3(C(N)=O)CNC3)c3ccc(-c4cc(O)cc5ccccc45)c(F)c3n2)C1
InChIInChI=1S/C27H27FN6O2/c1-33(2)16-11-34(12-16)26-31-23-20(24(32-26)27(25(29)36)13-30-14-27)8-7-19(22(23)28)21-10-17(35)9-15-5-3-4-6-18(15)21/h3-10,16,30,35H,11-14H2,1-2H3,(H2,29,36)
InChIKeyUQMYXOCZFLMXAN-UHFFFAOYSA-N
MW486.55 g/mol
LogP2.37
Rot. Bonds5

About 3-[2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]azetidine-3-carboxamide

3-[2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]azetidine-3-carboxamide (PubChem CID 170117512) has the molecular formula C27H27FN6O2 and a molecular weight of 486.55 g/mol. Its IUPAC name is 3-[2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]azetidine-3-carboxamide.

Molecular Properties

Compound Name3-[2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]azetidine-3-carboxamide
PubChem CID170117512
Molecular FormulaC27H27FN6O2
Molecular Weight486.55 g/mol
Exact Mass486.22
IUPAC Name3-[2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]azetidine-3-carboxamide
SMILESCN(C)C1CN(c2nc(C3(C(N)=O)CNC3)c3ccc(-c4cc(O)cc5ccccc45)c(F)c3n2)C1
InChIInChI=1S/C27H27FN6O2/c1-33(2)16-11-34(12-16)26-31-23-20(24(32-26)27(25(29)36)13-30-14-27)8-7-19(22(23)28)21-10-17(35)9-15-5-3-4-6-18(15)21/h3-10,16,30,35H,11-14H2,1-2H3,(H2,29,36)
InChIKeyUQMYXOCZFLMXAN-UHFFFAOYSA-N
XLogP2.37
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]azetidine-3-carboxamide?
The IUPAC name of 3-[2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]azetidine-3-carboxamide (CID 170117512) is 3-[2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]azetidine-3-carboxamide.
What is the SMILES notation for 3-[2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]azetidine-3-carboxamide?
The canonical SMILES for 3-[2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]azetidine-3-carboxamide is CN(C)C1CN(c2nc(C3(C(N)=O)CNC3)c3ccc(-c4cc(O)cc5ccccc45)c(F)c3n2)C1.
What is the InChIKey of 3-[2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]azetidine-3-carboxamide?
The InChIKey is UQMYXOCZFLMXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O2/c1-33(2)16-11-34(12-16)26-31-23-20(24(32-26)27(25(29)36)13-30-14-27)8-7-19(22(23)28)21-10-17(35)9-15-5-3-4-6-18(15)21/h3-10,16,30,35H,11-14H2,1-2H3,(H2,29,36).
What are the key properties of 3-[2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]azetidine-3-carboxamide?
3-[2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]azetidine-3-carboxamide has a molecular weight of 486.55 g/mol, XLogP of 2.37, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]azetidine-3-carboxamide is sourced from PubChem (CID 170117512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).