(2S)-2-[[(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-3-thiophen-3-ylpropan-1-ol

C20H20N4OS — CID 95869958

IUPAC(2S)-2-[[(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-3-thiophen-3-ylpropan-1-ol
SMILESOC[C@H](CNc1cc(-c2ccccc2)nc2ccnn12)Cc1ccsc1
InChIInChI=1S/C20H20N4OS/c25-13-16(10-15-7-9-26-14-15)12-21-20-11-18(17-4-2-1-3-5-17)23-19-6-8-22-24(19)20/h1-9,11,14,16,21,25H,10,12-13H2/t16-/m0/s1
InChIKeyGJYWXXNGGUUVJL-INIZCTEOSA-N
MW364.47 g/mol
LogP3.72
Rot. Bonds7

About (2S)-2-[[(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-3-thiophen-3-ylpropan-1-ol

(2S)-2-[[(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-3-thiophen-3-ylpropan-1-ol (PubChem CID 95869958) has the molecular formula C20H20N4OS and a molecular weight of 364.47 g/mol. Its IUPAC name is (2S)-2-[[(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-3-thiophen-3-ylpropan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-3-thiophen-3-ylpropan-1-ol
PubChem CID95869958
Molecular FormulaC20H20N4OS
Molecular Weight364.47 g/mol
Exact Mass364.14
IUPAC Name(2S)-2-[[(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-3-thiophen-3-ylpropan-1-ol
SMILESOC[C@H](CNc1cc(-c2ccccc2)nc2ccnn12)Cc1ccsc1
InChIInChI=1S/C20H20N4OS/c25-13-16(10-15-7-9-26-14-15)12-21-20-11-18(17-4-2-1-3-5-17)23-19-6-8-22-24(19)20/h1-9,11,14,16,21,25H,10,12-13H2/t16-/m0/s1
InChIKeyGJYWXXNGGUUVJL-INIZCTEOSA-N
XLogP3.72
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-3-thiophen-3-ylpropan-1-ol?
The IUPAC name of (2S)-2-[[(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-3-thiophen-3-ylpropan-1-ol (CID 95869958) is (2S)-2-[[(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-3-thiophen-3-ylpropan-1-ol.
What is the SMILES notation for (2S)-2-[[(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-3-thiophen-3-ylpropan-1-ol?
The canonical SMILES for (2S)-2-[[(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-3-thiophen-3-ylpropan-1-ol is OC[C@H](CNc1cc(-c2ccccc2)nc2ccnn12)Cc1ccsc1.
What is the InChIKey of (2S)-2-[[(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-3-thiophen-3-ylpropan-1-ol?
The InChIKey is GJYWXXNGGUUVJL-INIZCTEOSA-N. The full InChI is InChI=1S/C20H20N4OS/c25-13-16(10-15-7-9-26-14-15)12-21-20-11-18(17-4-2-1-3-5-17)23-19-6-8-22-24(19)20/h1-9,11,14,16,21,25H,10,12-13H2/t16-/m0/s1.
What are the key properties of (2S)-2-[[(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-3-thiophen-3-ylpropan-1-ol?
(2S)-2-[[(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-3-thiophen-3-ylpropan-1-ol has a molecular weight of 364.47 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-3-thiophen-3-ylpropan-1-ol is sourced from PubChem (CID 95869958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).