4-[2-(3-aminoazetidin-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol

C27H27FN6O — CID 162766561

IUPAC4-[2-(3-aminoazetidin-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol
SMILESNC1CN(c2nc(N3CC4CCC(C3)N4)c3ccc(-c4cc(O)cc5ccccc45)c(F)c3n2)C1
InChIInChI=1S/C27H27FN6O/c28-24-21(23-10-19(35)9-15-3-1-2-4-20(15)23)7-8-22-25(24)31-27(34-11-16(29)12-34)32-26(22)33-13-17-5-6-18(14-33)30-17/h1-4,7-10,16-18,30,35H,5-6,11-14,29H2
InChIKeyYMFUATCAOUCBOH-UHFFFAOYSA-N
MW470.55 g/mol
LogP3.38
Rot. Bonds3

About 4-[2-(3-aminoazetidin-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol

4-[2-(3-aminoazetidin-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol (PubChem CID 162766561) has the molecular formula C27H27FN6O and a molecular weight of 470.55 g/mol. Its IUPAC name is 4-[2-(3-aminoazetidin-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol.

Molecular Properties

Compound Name4-[2-(3-aminoazetidin-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol
PubChem CID162766561
Molecular FormulaC27H27FN6O
Molecular Weight470.55 g/mol
Exact Mass470.22
IUPAC Name4-[2-(3-aminoazetidin-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol
SMILESNC1CN(c2nc(N3CC4CCC(C3)N4)c3ccc(-c4cc(O)cc5ccccc45)c(F)c3n2)C1
InChIInChI=1S/C27H27FN6O/c28-24-21(23-10-19(35)9-15-3-1-2-4-20(15)23)7-8-22-25(24)31-27(34-11-16(29)12-34)32-26(22)33-13-17-5-6-18(14-33)30-17/h1-4,7-10,16-18,30,35H,5-6,11-14,29H2
InChIKeyYMFUATCAOUCBOH-UHFFFAOYSA-N
XLogP3.38
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]pyrrolidin-3-ol
CID 162766408
1-[1-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]-3-hydroxyazetidin-3-yl]-2-hydroxyethanone
CID 167400054
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)quinazolin-7-yl]naphthalen-2-ol
CID 162766489
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(2-pyrrolidin-1-ylethyl)quinazolin-7-yl]naphthalen-2-ol
CID 162766492
4-[2-(azetidin-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;methanol
CID 156645490
2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxymethyl]propane-1,3-diol
CID 162765776
4-[2-(3-amino-2,2-dimethylpropoxy)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
CID 175854173
4-[2-(3-amino-2,2-dimethylpropoxy)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol
CID 162765842
4-[2-[2-(azetidin-1-yl)ethoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol
CID 162766360
methyl 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxy-2,2-dimethylpropanoate
CID 162766026
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-[methyl(propyl)amino]propoxy]quinazolin-7-yl]naphthalen-2-ol
CID 170117642
benzyl (2S)-2-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 167400139

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-aminoazetidin-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol?
The IUPAC name of 4-[2-(3-aminoazetidin-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol (CID 162766561) is 4-[2-(3-aminoazetidin-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol.
What is the SMILES notation for 4-[2-(3-aminoazetidin-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol?
The canonical SMILES for 4-[2-(3-aminoazetidin-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol is NC1CN(c2nc(N3CC4CCC(C3)N4)c3ccc(-c4cc(O)cc5ccccc45)c(F)c3n2)C1.
What is the InChIKey of 4-[2-(3-aminoazetidin-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol?
The InChIKey is YMFUATCAOUCBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O/c28-24-21(23-10-19(35)9-15-3-1-2-4-20(15)23)7-8-22-25(24)31-27(34-11-16(29)12-34)32-26(22)33-13-17-5-6-18(14-33)30-17/h1-4,7-10,16-18,30,35H,5-6,11-14,29H2.
What are the key properties of 4-[2-(3-aminoazetidin-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol?
4-[2-(3-aminoazetidin-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol has a molecular weight of 470.55 g/mol, XLogP of 3.38, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-aminoazetidin-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 162766561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).