5-[(2S)-1-methoxypropan-2-yl]oxy-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole

C20H34N6O4S — CID 134822825

IUPAC5-[(2S)-1-methoxypropan-2-yl]oxy-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
SMILESCOC[C@H](C)OC1CCC2NNC(c3cc(N4CCN(S(C)(=O)=O)CC4)ncn3)C2C1
InChIInChI=1S/C20H34N6O4S/c1-14(12-29-2)30-15-4-5-17-16(10-15)20(24-23-17)18-11-19(22-13-21-18)25-6-8-26(9-7-25)31(3,27)28/h11,13-17,20,23-24H,4-10,12H2,1-3H3/t14-,15?,16?,17?,20?/m0/s1
InChIKeyUPFHROWAZXJYAP-KMYSJOAASA-N
MW454.60 g/mol
LogP0.30
Rot. Bonds7

About 5-[(2S)-1-methoxypropan-2-yl]oxy-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole

5-[(2S)-1-methoxypropan-2-yl]oxy-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole (PubChem CID 134822825) has the molecular formula C20H34N6O4S and a molecular weight of 454.60 g/mol. Its IUPAC name is 5-[(2S)-1-methoxypropan-2-yl]oxy-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole.

Molecular Properties

Compound Name5-[(2S)-1-methoxypropan-2-yl]oxy-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
PubChem CID134822825
Molecular FormulaC20H34N6O4S
Molecular Weight454.60 g/mol
Exact Mass454.24
IUPAC Name5-[(2S)-1-methoxypropan-2-yl]oxy-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
SMILESCOC[C@H](C)OC1CCC2NNC(c3cc(N4CCN(S(C)(=O)=O)CC4)ncn3)C2C1
InChIInChI=1S/C20H34N6O4S/c1-14(12-29-2)30-15-4-5-17-16(10-15)20(24-23-17)18-11-19(22-13-21-18)25-6-8-26(9-7-25)31(3,27)28/h11,13-17,20,23-24H,4-10,12H2,1-3H3/t14-,15?,16?,17?,20?/m0/s1
InChIKeyUPFHROWAZXJYAP-KMYSJOAASA-N
XLogP0.30
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[(2S)-1-methoxypropan-2-yl]oxy-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-1-methoxypropan-2-yl]oxy-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The IUPAC name of 5-[(2S)-1-methoxypropan-2-yl]oxy-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole (CID 134822825) is 5-[(2S)-1-methoxypropan-2-yl]oxy-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole.
What is the SMILES notation for 5-[(2S)-1-methoxypropan-2-yl]oxy-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The canonical SMILES for 5-[(2S)-1-methoxypropan-2-yl]oxy-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole is COC[C@H](C)OC1CCC2NNC(c3cc(N4CCN(S(C)(=O)=O)CC4)ncn3)C2C1.
What is the InChIKey of 5-[(2S)-1-methoxypropan-2-yl]oxy-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The InChIKey is UPFHROWAZXJYAP-KMYSJOAASA-N. The full InChI is InChI=1S/C20H34N6O4S/c1-14(12-29-2)30-15-4-5-17-16(10-15)20(24-23-17)18-11-19(22-13-21-18)25-6-8-26(9-7-25)31(3,27)28/h11,13-17,20,23-24H,4-10,12H2,1-3H3/t14-,15?,16?,17?,20?/m0/s1.
What are the key properties of 5-[(2S)-1-methoxypropan-2-yl]oxy-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
5-[(2S)-1-methoxypropan-2-yl]oxy-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole has a molecular weight of 454.60 g/mol, XLogP of 0.30, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-1-methoxypropan-2-yl]oxy-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole is sourced from PubChem (CID 134822825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).