[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone

C23H20FN9OS — CID 31124118

IUPAC[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCn1ncc2c(N3CCN(C(=O)c4nc(-c5cccs5)n(-c5ccc(F)cc5)n4)CC3)ncnc21
InChIInChI=1S/C23H20FN9OS/c1-30-20-17(13-27-30)21(26-14-25-20)31-8-10-32(11-9-31)23(34)19-28-22(18-3-2-12-35-18)33(29-19)16-6-4-15(24)5-7-16/h2-7,12-14H,8-11H2,1H3
InChIKeyCADHZHWIBSALNV-UHFFFAOYSA-N
MW489.54 g/mol
LogP2.77
Rot. Bonds4

About [1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone

[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 31124118) has the molecular formula C23H20FN9OS and a molecular weight of 489.54 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID31124118
Molecular FormulaC23H20FN9OS
Molecular Weight489.54 g/mol
Exact Mass489.15
IUPAC Name[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCn1ncc2c(N3CCN(C(=O)c4nc(-c5cccs5)n(-c5ccc(F)cc5)n4)CC3)ncnc21
InChIInChI=1S/C23H20FN9OS/c1-30-20-17(13-27-30)21(26-14-25-20)31-8-10-32(11-9-31)23(34)19-28-22(18-3-2-12-35-18)33(29-19)16-6-4-15(24)5-7-16/h2-7,12-14H,8-11H2,1H3
InChIKeyCADHZHWIBSALNV-UHFFFAOYSA-N
XLogP2.77
TPSA97.86 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of [1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone (CID 31124118) is [1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone is Cn1ncc2c(N3CCN(C(=O)c4nc(-c5cccs5)n(-c5ccc(F)cc5)n4)CC3)ncnc21.
What is the InChIKey of [1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is CADHZHWIBSALNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN9OS/c1-30-20-17(13-27-30)21(26-14-25-20)31-8-10-32(11-9-31)23(34)19-28-22(18-3-2-12-35-18)33(29-19)16-6-4-15(24)5-7-16/h2-7,12-14H,8-11H2,1H3.
What are the key properties of [1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 489.54 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 31124118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).