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

C21H28N6O3S — CID 121476664

IUPAC5-propan-2-yloxy-3-[2-(4-propan-2-ylsulfonylpiperazin-1-yl)-4-pyridinyl]-1H-pyrazolo[3,4-c]pyridine
SMILESCC(C)Oc1cc2c(-c3ccnc(N4CCN(S(=O)(=O)C(C)C)CC4)c3)n[nH]c2cn1
InChIInChI=1S/C21H28N6O3S/c1-14(2)30-20-12-17-18(13-23-20)24-25-21(17)16-5-6-22-19(11-16)26-7-9-27(10-8-26)31(28,29)15(3)4/h5-6,11-15H,7-10H2,1-4H3,(H,24,25)
InChIKeyMOAKAUVHKLHNGX-UHFFFAOYSA-N
MW444.56 g/mol
LogP2.67
Rot. Bonds6

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

5-propan-2-yloxy-3-[2-(4-propan-2-ylsulfonylpiperazin-1-yl)-4-pyridinyl]-1H-pyrazolo[3,4-c]pyridine (PubChem CID 121476664) 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-propan-2-ylsulfonylpiperazin-1-yl)-4-pyridinyl]-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

Compound Name5-propan-2-yloxy-3-[2-(4-propan-2-ylsulfonylpiperazin-1-yl)-4-pyridinyl]-1H-pyrazolo[3,4-c]pyridine
PubChem CID121476664
Molecular FormulaC21H28N6O3S
Molecular Weight444.56 g/mol
Exact Mass444.19
IUPAC Name5-propan-2-yloxy-3-[2-(4-propan-2-ylsulfonylpiperazin-1-yl)-4-pyridinyl]-1H-pyrazolo[3,4-c]pyridine
SMILESCC(C)Oc1cc2c(-c3ccnc(N4CCN(S(=O)(=O)C(C)C)CC4)c3)n[nH]c2cn1
InChIInChI=1S/C21H28N6O3S/c1-14(2)30-20-12-17-18(13-23-20)24-25-21(17)16-5-6-22-19(11-16)26-7-9-27(10-8-26)31(28,29)15(3)4/h5-6,11-15H,7-10H2,1-4H3,(H,24,25)
InChIKeyMOAKAUVHKLHNGX-UHFFFAOYSA-N
XLogP2.67
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
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-propan-2-ylsulfonylpiperazin-1-yl)-4-pyridinyl]-1H-pyrazolo[3,4-c]pyridine?
The IUPAC name of 5-propan-2-yloxy-3-[2-(4-propan-2-ylsulfonylpiperazin-1-yl)-4-pyridinyl]-1H-pyrazolo[3,4-c]pyridine (CID 121476664) is 5-propan-2-yloxy-3-[2-(4-propan-2-ylsulfonylpiperazin-1-yl)-4-pyridinyl]-1H-pyrazolo[3,4-c]pyridine.
What is the SMILES notation for 5-propan-2-yloxy-3-[2-(4-propan-2-ylsulfonylpiperazin-1-yl)-4-pyridinyl]-1H-pyrazolo[3,4-c]pyridine?
The canonical SMILES for 5-propan-2-yloxy-3-[2-(4-propan-2-ylsulfonylpiperazin-1-yl)-4-pyridinyl]-1H-pyrazolo[3,4-c]pyridine is CC(C)Oc1cc2c(-c3ccnc(N4CCN(S(=O)(=O)C(C)C)CC4)c3)n[nH]c2cn1.
What is the InChIKey of 5-propan-2-yloxy-3-[2-(4-propan-2-ylsulfonylpiperazin-1-yl)-4-pyridinyl]-1H-pyrazolo[3,4-c]pyridine?
The InChIKey is MOAKAUVHKLHNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3S/c1-14(2)30-20-12-17-18(13-23-20)24-25-21(17)16-5-6-22-19(11-16)26-7-9-27(10-8-26)31(28,29)15(3)4/h5-6,11-15H,7-10H2,1-4H3,(H,24,25).
What are the key properties of 5-propan-2-yloxy-3-[2-(4-propan-2-ylsulfonylpiperazin-1-yl)-4-pyridinyl]-1H-pyrazolo[3,4-c]pyridine?
5-propan-2-yloxy-3-[2-(4-propan-2-ylsulfonylpiperazin-1-yl)-4-pyridinyl]-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 444.56 g/mol, XLogP of 2.67, 6 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-propan-2-ylsulfonylpiperazin-1-yl)-4-pyridinyl]-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 121476664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).