[2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[3-(pyrimidin-2-ylamino)azetidin-1-yl]methanone

C23H19FN6O — CID 174800688

IUPAC[2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[3-(pyrimidin-2-ylamino)azetidin-1-yl]methanone
SMILESO=C(c1cc(Cc2nncc3ccccc23)ccc1F)N1CC(Nc2ncccn2)C1
InChIInChI=1S/C23H19FN6O/c24-20-7-6-15(11-21-18-5-2-1-4-16(18)12-27-29-21)10-19(20)22(31)30-13-17(14-30)28-23-25-8-3-9-26-23/h1-10,12,17H,11,13-14H2,(H,25,26,28)
InChIKeyFJBBPKUTKQXQMM-UHFFFAOYSA-N
MW414.44 g/mol
LogP3.09
Rot. Bonds5

About [2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[3-(pyrimidin-2-ylamino)azetidin-1-yl]methanone

[2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[3-(pyrimidin-2-ylamino)azetidin-1-yl]methanone (PubChem CID 174800688) has the molecular formula C23H19FN6O and a molecular weight of 414.44 g/mol. Its IUPAC name is [2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[3-(pyrimidin-2-ylamino)azetidin-1-yl]methanone.

Molecular Properties

Compound Name[2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[3-(pyrimidin-2-ylamino)azetidin-1-yl]methanone
PubChem CID174800688
Molecular FormulaC23H19FN6O
Molecular Weight414.44 g/mol
Exact Mass414.16
IUPAC Name[2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[3-(pyrimidin-2-ylamino)azetidin-1-yl]methanone
SMILESO=C(c1cc(Cc2nncc3ccccc23)ccc1F)N1CC(Nc2ncccn2)C1
InChIInChI=1S/C23H19FN6O/c24-20-7-6-15(11-21-18-5-2-1-4-16(18)12-27-29-21)10-19(20)22(31)30-13-17(14-30)28-23-25-8-3-9-26-23/h1-10,12,17H,11,13-14H2,(H,25,26,28)
InChIKeyFJBBPKUTKQXQMM-UHFFFAOYSA-N
XLogP3.09
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[3-(pyridin-4-ylmethylamino)azetidin-1-yl]methanone
CID 174969691
[2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[3-(1-hydroxypropan-2-ylamino)azetidin-1-yl]methanone
CID 175835453
[3-(cyclopropylamino)pyrrolidin-1-yl]-[2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]methanone
CID 174969699
[2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[3-[methyl(pyridin-2-ylmethyl)amino]azetidin-1-yl]methanone
CID 163894657
[2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[3-[[1-(trifluoromethyl)cyclobutyl]amino]azetidin-1-yl]methanone
CID 163575590
[2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[(3S)-3-[methyl(pyridin-2-ylmethyl)amino]pyrrolidin-1-yl]methanone
CID 175329938
(5-chloro-2-fluorophenyl)-(4-phthalazin-1-ylpiperazin-1-yl)methanone
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(2-chlorophenyl)-[3-(pyrimidin-2-ylamino)azetidin-1-yl]methanone
CID 121020964
4-[[3-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 76683769
[3-(pyrimidin-2-ylamino)azetidin-1-yl]-quinolin-2-ylmethanone
CID 121187471
[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methylcarbamic acid
CID 175389353
[4-(1H-imidazo[4,5-b]pyridin-5-yl)piperazin-1-yl]-[5-(phthalazin-1-ylmethyl)-2-(trifluoromethyl)phenyl]methanone
CID 154005567

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[3-(pyrimidin-2-ylamino)azetidin-1-yl]methanone?
The IUPAC name of [2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[3-(pyrimidin-2-ylamino)azetidin-1-yl]methanone (CID 174800688) is [2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[3-(pyrimidin-2-ylamino)azetidin-1-yl]methanone.
What is the SMILES notation for [2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[3-(pyrimidin-2-ylamino)azetidin-1-yl]methanone?
The canonical SMILES for [2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[3-(pyrimidin-2-ylamino)azetidin-1-yl]methanone is O=C(c1cc(Cc2nncc3ccccc23)ccc1F)N1CC(Nc2ncccn2)C1.
What is the InChIKey of [2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[3-(pyrimidin-2-ylamino)azetidin-1-yl]methanone?
The InChIKey is FJBBPKUTKQXQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN6O/c24-20-7-6-15(11-21-18-5-2-1-4-16(18)12-27-29-21)10-19(20)22(31)30-13-17(14-30)28-23-25-8-3-9-26-23/h1-10,12,17H,11,13-14H2,(H,25,26,28).
What are the key properties of [2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[3-(pyrimidin-2-ylamino)azetidin-1-yl]methanone?
[2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[3-(pyrimidin-2-ylamino)azetidin-1-yl]methanone has a molecular weight of 414.44 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[3-(pyrimidin-2-ylamino)azetidin-1-yl]methanone is sourced from PubChem (CID 174800688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).