1-phenyl-6-[2-[3-(trifluoromethyl)phenoxy]ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C20H16F3N5O2 — CID 137274993

IUPAC1-phenyl-6-[2-[3-(trifluoromethyl)phenoxy]ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(NCCOc2cccc(C(F)(F)F)c2)nc2c1cnn2-c1ccccc1
InChIInChI=1S/C20H16F3N5O2/c21-20(22,23)13-5-4-8-15(11-13)30-10-9-24-19-26-17-16(18(29)27-19)12-25-28(17)14-6-2-1-3-7-14/h1-8,11-12H,9-10H2,(H2,24,26,27,29)
InChIKeyPCBDSCIDRITESM-UHFFFAOYSA-N
MW415.38 g/mol
LogP3.62
Rot. Bonds6

About 1-phenyl-6-[2-[3-(trifluoromethyl)phenoxy]ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-phenyl-6-[2-[3-(trifluoromethyl)phenoxy]ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137274993) has the molecular formula C20H16F3N5O2 and a molecular weight of 415.38 g/mol. Its IUPAC name is 1-phenyl-6-[2-[3-(trifluoromethyl)phenoxy]ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-phenyl-6-[2-[3-(trifluoromethyl)phenoxy]ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137274993
Molecular FormulaC20H16F3N5O2
Molecular Weight415.38 g/mol
Exact Mass415.13
IUPAC Name1-phenyl-6-[2-[3-(trifluoromethyl)phenoxy]ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(NCCOc2cccc(C(F)(F)F)c2)nc2c1cnn2-c1ccccc1
InChIInChI=1S/C20H16F3N5O2/c21-20(22,23)13-5-4-8-15(11-13)30-10-9-24-19-26-17-16(18(29)27-19)12-25-28(17)14-6-2-1-3-7-14/h1-8,11-12H,9-10H2,(H2,24,26,27,29)
InChIKeyPCBDSCIDRITESM-UHFFFAOYSA-N
XLogP3.62
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.38
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[2-(3-methoxyphenoxy)ethylamino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137258240
1-phenyl-6-[3-(2,2,2-trifluoroethoxy)anilino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137258316
6-(cyclopropylmethylamino)-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 167962667
6-[2-[4-(hydroxymethyl)phenyl]ethylamino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137273758
1-phenyl-6-(pyridin-2-ylmethylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136528257
6-[2-(2,3-dihydro-1H-inden-2-yl)ethylamino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137275947
6-[(3-methylphenyl)methylamino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137274759
N-[2-[3-(trifluoromethyl)phenoxy]ethyl]aniline
CID 62597659
6-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethylamino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137258334
2-[[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]-3H-quinazolin-4-one
CID 167886339
1-phenyl-6-(1,3-thiazol-4-ylmethylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 154741360
6-[(3-fluoro-4-methoxyphenyl)methylamino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137258246

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-6-[2-[3-(trifluoromethyl)phenoxy]ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-phenyl-6-[2-[3-(trifluoromethyl)phenoxy]ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137274993) is 1-phenyl-6-[2-[3-(trifluoromethyl)phenoxy]ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-phenyl-6-[2-[3-(trifluoromethyl)phenoxy]ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-phenyl-6-[2-[3-(trifluoromethyl)phenoxy]ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is O=c1[nH]c(NCCOc2cccc(C(F)(F)F)c2)nc2c1cnn2-c1ccccc1.
What is the InChIKey of 1-phenyl-6-[2-[3-(trifluoromethyl)phenoxy]ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is PCBDSCIDRITESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O2/c21-20(22,23)13-5-4-8-15(11-13)30-10-9-24-19-26-17-16(18(29)27-19)12-25-28(17)14-6-2-1-3-7-14/h1-8,11-12H,9-10H2,(H2,24,26,27,29).
What are the key properties of 1-phenyl-6-[2-[3-(trifluoromethyl)phenoxy]ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-phenyl-6-[2-[3-(trifluoromethyl)phenoxy]ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 415.38 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-6-[2-[3-(trifluoromethyl)phenoxy]ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137274993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).