[4-(2-hydroxyphenyl)piperazin-1-yl]-[5-methyl-1-(5H-thiochromeno[4,3-d]pyrimidin-2-yl)pyrazol-4-yl]methanone

C26H24N6O2S — CID 118758880

IUPAC[4-(2-hydroxyphenyl)piperazin-1-yl]-[5-methyl-1-(5H-thiochromeno[4,3-d]pyrimidin-2-yl)pyrazol-4-yl]methanone
SMILESCc1c(C(=O)N2CCN(c3ccccc3O)CC2)cnn1-c1ncc2c(n1)-c1ccccc1SC2
InChIInChI=1S/C26H24N6O2S/c1-17-20(25(34)31-12-10-30(11-13-31)21-7-3-4-8-22(21)33)15-28-32(17)26-27-14-18-16-35-23-9-5-2-6-19(23)24(18)29-26/h2-9,14-15,33H,10-13,16H2,1H3
InChIKeyHBOUSRJMHWKVQK-UHFFFAOYSA-N
MW484.59 g/mol
LogP3.91
Rot. Bonds3

About [4-(2-hydroxyphenyl)piperazin-1-yl]-[5-methyl-1-(5H-thiochromeno[4,3-d]pyrimidin-2-yl)pyrazol-4-yl]methanone

[4-(2-hydroxyphenyl)piperazin-1-yl]-[5-methyl-1-(5H-thiochromeno[4,3-d]pyrimidin-2-yl)pyrazol-4-yl]methanone (PubChem CID 118758880) has the molecular formula C26H24N6O2S and a molecular weight of 484.59 g/mol. Its IUPAC name is [4-(2-hydroxyphenyl)piperazin-1-yl]-[5-methyl-1-(5H-thiochromeno[4,3-d]pyrimidin-2-yl)pyrazol-4-yl]methanone.

Molecular Properties

Compound Name[4-(2-hydroxyphenyl)piperazin-1-yl]-[5-methyl-1-(5H-thiochromeno[4,3-d]pyrimidin-2-yl)pyrazol-4-yl]methanone
PubChem CID118758880
Molecular FormulaC26H24N6O2S
Molecular Weight484.59 g/mol
Exact Mass484.17
IUPAC Name[4-(2-hydroxyphenyl)piperazin-1-yl]-[5-methyl-1-(5H-thiochromeno[4,3-d]pyrimidin-2-yl)pyrazol-4-yl]methanone
SMILESCc1c(C(=O)N2CCN(c3ccccc3O)CC2)cnn1-c1ncc2c(n1)-c1ccccc1SC2
InChIInChI=1S/C26H24N6O2S/c1-17-20(25(34)31-12-10-30(11-13-31)21-7-3-4-8-22(21)33)15-28-32(17)26-27-14-18-16-35-23-9-5-2-6-19(23)24(18)29-26/h2-9,14-15,33H,10-13,16H2,1H3
InChIKeyHBOUSRJMHWKVQK-UHFFFAOYSA-N
XLogP3.91
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-(2-hydroxyphenyl)piperazin-1-yl]-[5-methyl-1-(5H-thiochromeno[4,3-d]pyrimidin-2-yl)pyrazol-4-yl]methanone?
The IUPAC name of [4-(2-hydroxyphenyl)piperazin-1-yl]-[5-methyl-1-(5H-thiochromeno[4,3-d]pyrimidin-2-yl)pyrazol-4-yl]methanone (CID 118758880) is [4-(2-hydroxyphenyl)piperazin-1-yl]-[5-methyl-1-(5H-thiochromeno[4,3-d]pyrimidin-2-yl)pyrazol-4-yl]methanone.
What is the SMILES notation for [4-(2-hydroxyphenyl)piperazin-1-yl]-[5-methyl-1-(5H-thiochromeno[4,3-d]pyrimidin-2-yl)pyrazol-4-yl]methanone?
The canonical SMILES for [4-(2-hydroxyphenyl)piperazin-1-yl]-[5-methyl-1-(5H-thiochromeno[4,3-d]pyrimidin-2-yl)pyrazol-4-yl]methanone is Cc1c(C(=O)N2CCN(c3ccccc3O)CC2)cnn1-c1ncc2c(n1)-c1ccccc1SC2.
What is the InChIKey of [4-(2-hydroxyphenyl)piperazin-1-yl]-[5-methyl-1-(5H-thiochromeno[4,3-d]pyrimidin-2-yl)pyrazol-4-yl]methanone?
The InChIKey is HBOUSRJMHWKVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O2S/c1-17-20(25(34)31-12-10-30(11-13-31)21-7-3-4-8-22(21)33)15-28-32(17)26-27-14-18-16-35-23-9-5-2-6-19(23)24(18)29-26/h2-9,14-15,33H,10-13,16H2,1H3.
What are the key properties of [4-(2-hydroxyphenyl)piperazin-1-yl]-[5-methyl-1-(5H-thiochromeno[4,3-d]pyrimidin-2-yl)pyrazol-4-yl]methanone?
[4-(2-hydroxyphenyl)piperazin-1-yl]-[5-methyl-1-(5H-thiochromeno[4,3-d]pyrimidin-2-yl)pyrazol-4-yl]methanone has a molecular weight of 484.59 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-hydroxyphenyl)piperazin-1-yl]-[5-methyl-1-(5H-thiochromeno[4,3-d]pyrimidin-2-yl)pyrazol-4-yl]methanone is sourced from PubChem (CID 118758880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).