5-propan-2-yloxy-3-[2-(4-propylsulfonylpiperazin-1-yl)-4-pyridinyl]-1H-pyrazolo[3,4-c]pyridine

C21H28N6O3S — CID 121476662

IUPAC5-propan-2-yloxy-3-[2-(4-propylsulfonylpiperazin-1-yl)-4-pyridinyl]-1H-pyrazolo[3,4-c]pyridine
SMILESCCCS(=O)(=O)N1CCN(c2cc(-c3n[nH]c4cnc(OC(C)C)cc34)ccn2)CC1
InChIInChI=1S/C21H28N6O3S/c1-4-11-31(28,29)27-9-7-26(8-10-27)19-12-16(5-6-22-19)21-17-13-20(30-15(2)3)23-14-18(17)24-25-21/h5-6,12-15H,4,7-11H2,1-3H3,(H,24,25)
InChIKeyVLWHWBOIONPEON-UHFFFAOYSA-N
MW444.56 g/mol
LogP2.67
Rot. Bonds7

About 5-propan-2-yloxy-3-[2-(4-propylsulfonylpiperazin-1-yl)-4-pyridinyl]-1H-pyrazolo[3,4-c]pyridine

5-propan-2-yloxy-3-[2-(4-propylsulfonylpiperazin-1-yl)-4-pyridinyl]-1H-pyrazolo[3,4-c]pyridine (PubChem CID 121476662) has the molecular formula C21H28N6O3S and a molecular weight of 444.56 g/mol. Its IUPAC name is 5-propan-2-yloxy-3-[2-(4-propylsulfonylpiperazin-1-yl)-4-pyridinyl]-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

Compound Name5-propan-2-yloxy-3-[2-(4-propylsulfonylpiperazin-1-yl)-4-pyridinyl]-1H-pyrazolo[3,4-c]pyridine
PubChem CID121476662
Molecular FormulaC21H28N6O3S
Molecular Weight444.56 g/mol
Exact Mass444.19
IUPAC Name5-propan-2-yloxy-3-[2-(4-propylsulfonylpiperazin-1-yl)-4-pyridinyl]-1H-pyrazolo[3,4-c]pyridine
SMILESCCCS(=O)(=O)N1CCN(c2cc(-c3n[nH]c4cnc(OC(C)C)cc34)ccn2)CC1
InChIInChI=1S/C21H28N6O3S/c1-4-11-31(28,29)27-9-7-26(8-10-27)19-12-16(5-6-22-19)21-17-13-20(30-15(2)3)23-14-18(17)24-25-21/h5-6,12-15H,4,7-11H2,1-3H3,(H,24,25)
InChIKeyVLWHWBOIONPEON-UHFFFAOYSA-N
XLogP2.67
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yloxy-3-[2-(4-propylsulfonylpiperazin-1-yl)-4-pyridinyl]-1H-pyrazolo[3,4-c]pyridine?
The IUPAC name of 5-propan-2-yloxy-3-[2-(4-propylsulfonylpiperazin-1-yl)-4-pyridinyl]-1H-pyrazolo[3,4-c]pyridine (CID 121476662) is 5-propan-2-yloxy-3-[2-(4-propylsulfonylpiperazin-1-yl)-4-pyridinyl]-1H-pyrazolo[3,4-c]pyridine.
What is the SMILES notation for 5-propan-2-yloxy-3-[2-(4-propylsulfonylpiperazin-1-yl)-4-pyridinyl]-1H-pyrazolo[3,4-c]pyridine?
The canonical SMILES for 5-propan-2-yloxy-3-[2-(4-propylsulfonylpiperazin-1-yl)-4-pyridinyl]-1H-pyrazolo[3,4-c]pyridine is CCCS(=O)(=O)N1CCN(c2cc(-c3n[nH]c4cnc(OC(C)C)cc34)ccn2)CC1.
What is the InChIKey of 5-propan-2-yloxy-3-[2-(4-propylsulfonylpiperazin-1-yl)-4-pyridinyl]-1H-pyrazolo[3,4-c]pyridine?
The InChIKey is VLWHWBOIONPEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3S/c1-4-11-31(28,29)27-9-7-26(8-10-27)19-12-16(5-6-22-19)21-17-13-20(30-15(2)3)23-14-18(17)24-25-21/h5-6,12-15H,4,7-11H2,1-3H3,(H,24,25).
What are the key properties of 5-propan-2-yloxy-3-[2-(4-propylsulfonylpiperazin-1-yl)-4-pyridinyl]-1H-pyrazolo[3,4-c]pyridine?
5-propan-2-yloxy-3-[2-(4-propylsulfonylpiperazin-1-yl)-4-pyridinyl]-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 444.56 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yloxy-3-[2-(4-propylsulfonylpiperazin-1-yl)-4-pyridinyl]-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 121476662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).