[3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1H-pyrazol-5-yl]-[3-(4-fluorophenyl)azetidin-1-yl]methanone

C23H21FN8O — CID 141330201

IUPAC[3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1H-pyrazol-5-yl]-[3-(4-fluorophenyl)azetidin-1-yl]methanone
SMILESCN(c1ccccc1)c1nc(N)nc(-c2cc(C(=O)N3CC(c4ccc(F)cc4)C3)[nH]n2)n1
InChIInChI=1S/C23H21FN8O/c1-31(17-5-3-2-4-6-17)23-27-20(26-22(25)28-23)18-11-19(30-29-18)21(33)32-12-15(13-32)14-7-9-16(24)10-8-14/h2-11,15H,12-13H2,1H3,(H,29,30)(H2,25,26,27,28)
InChIKeyOZYDKYRVVCASOC-UHFFFAOYSA-N
MW444.47 g/mol
LogP2.99
Rot. Bonds5

About [3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1H-pyrazol-5-yl]-[3-(4-fluorophenyl)azetidin-1-yl]methanone

[3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1H-pyrazol-5-yl]-[3-(4-fluorophenyl)azetidin-1-yl]methanone (PubChem CID 141330201) has the molecular formula C23H21FN8O and a molecular weight of 444.47 g/mol. Its IUPAC name is [3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1H-pyrazol-5-yl]-[3-(4-fluorophenyl)azetidin-1-yl]methanone.

Molecular Properties

Compound Name[3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1H-pyrazol-5-yl]-[3-(4-fluorophenyl)azetidin-1-yl]methanone
PubChem CID141330201
Molecular FormulaC23H21FN8O
Molecular Weight444.47 g/mol
Exact Mass444.18
IUPAC Name[3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1H-pyrazol-5-yl]-[3-(4-fluorophenyl)azetidin-1-yl]methanone
SMILESCN(c1ccccc1)c1nc(N)nc(-c2cc(C(=O)N3CC(c4ccc(F)cc4)C3)[nH]n2)n1
InChIInChI=1S/C23H21FN8O/c1-31(17-5-3-2-4-6-17)23-27-20(26-22(25)28-23)18-11-19(30-29-18)21(33)32-12-15(13-32)14-7-9-16(24)10-8-14/h2-11,15H,12-13H2,1H3,(H,29,30)(H2,25,26,27,28)
InChIKeyOZYDKYRVVCASOC-UHFFFAOYSA-N
XLogP2.99
TPSA116.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-[3-(4-fluorophenyl)azetidin-1-yl]methanone
CID 66803024
[3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 56941985
[(3R)-3-methylpiperidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 27258020
[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-(3-pyridin-2-ylazetidin-1-yl)methanone
CID 74244859
(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 166214851
methyl 4-amino-6-(4-fluoro-N-methylanilino)-1,3,5-triazine-2-carboxylate
CID 146317201
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]methanone
CID 120749594
6-[5-(azetidin-3-yl)-1,2,4-oxadiazol-3-yl]-2-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine;hydrochloride
CID 66803026
(3S,4S)-1-(3-phenyl-1H-pyrazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120949192
[3-(2-fluorophenyl)-1H-pyrazol-5-yl]-[3-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
CID 154841705
4-(4-fluorophenyl)-3-methyl-5-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 22127413
[2-(4-fluorophenyl)morpholin-4-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 56750315

Frequently Asked Questions

What is the IUPAC name of [3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1H-pyrazol-5-yl]-[3-(4-fluorophenyl)azetidin-1-yl]methanone?
The IUPAC name of [3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1H-pyrazol-5-yl]-[3-(4-fluorophenyl)azetidin-1-yl]methanone (CID 141330201) is [3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1H-pyrazol-5-yl]-[3-(4-fluorophenyl)azetidin-1-yl]methanone.
What is the SMILES notation for [3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1H-pyrazol-5-yl]-[3-(4-fluorophenyl)azetidin-1-yl]methanone?
The canonical SMILES for [3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1H-pyrazol-5-yl]-[3-(4-fluorophenyl)azetidin-1-yl]methanone is CN(c1ccccc1)c1nc(N)nc(-c2cc(C(=O)N3CC(c4ccc(F)cc4)C3)[nH]n2)n1.
What is the InChIKey of [3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1H-pyrazol-5-yl]-[3-(4-fluorophenyl)azetidin-1-yl]methanone?
The InChIKey is OZYDKYRVVCASOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN8O/c1-31(17-5-3-2-4-6-17)23-27-20(26-22(25)28-23)18-11-19(30-29-18)21(33)32-12-15(13-32)14-7-9-16(24)10-8-14/h2-11,15H,12-13H2,1H3,(H,29,30)(H2,25,26,27,28).
What are the key properties of [3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1H-pyrazol-5-yl]-[3-(4-fluorophenyl)azetidin-1-yl]methanone?
[3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1H-pyrazol-5-yl]-[3-(4-fluorophenyl)azetidin-1-yl]methanone has a molecular weight of 444.47 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1H-pyrazol-5-yl]-[3-(4-fluorophenyl)azetidin-1-yl]methanone is sourced from PubChem (CID 141330201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).