3-(6-piperazin-1-ylpyrimidin-4-yl)-5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole

C18H30N6O — CID 134822731

IUPAC3-(6-piperazin-1-ylpyrimidin-4-yl)-5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
SMILESCC(C)OC1CCC2NNC(c3cc(N4CCNCC4)ncn3)C2C1
InChIInChI=1S/C18H30N6O/c1-12(2)25-13-3-4-15-14(9-13)18(23-22-15)16-10-17(21-11-20-16)24-7-5-19-6-8-24/h10-15,18-19,22-23H,3-9H2,1-2H3
InChIKeyUDSJTKYZDKWHCG-UHFFFAOYSA-N
MW346.48 g/mol
LogP1.00
Rot. Bonds4

About 3-(6-piperazin-1-ylpyrimidin-4-yl)-5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole

3-(6-piperazin-1-ylpyrimidin-4-yl)-5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole (PubChem CID 134822731) has the molecular formula C18H30N6O and a molecular weight of 346.48 g/mol. Its IUPAC name is 3-(6-piperazin-1-ylpyrimidin-4-yl)-5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole.

Molecular Properties

Compound Name3-(6-piperazin-1-ylpyrimidin-4-yl)-5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
PubChem CID134822731
Molecular FormulaC18H30N6O
Molecular Weight346.48 g/mol
Exact Mass346.25
IUPAC Name3-(6-piperazin-1-ylpyrimidin-4-yl)-5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
SMILESCC(C)OC1CCC2NNC(c3cc(N4CCNCC4)ncn3)C2C1
InChIInChI=1S/C18H30N6O/c1-12(2)25-13-3-4-15-14(9-13)18(23-22-15)16-10-17(21-11-20-16)24-7-5-19-6-8-24/h10-15,18-19,22-23H,3-9H2,1-2H3
InChIKeyUDSJTKYZDKWHCG-UHFFFAOYSA-N
XLogP1.00
TPSA74.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-(6-piperazin-1-ylpyrimidin-4-yl)-5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole with MolForge

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Related Compounds

1-[6-(5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrimidin-4-yl]piperidine-4-carbonitrile
CID 134822868
(3R)-1-[6-(5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrimidin-4-yl]pyrrolidin-3-amine
CID 134822753
3-[6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
CID 129012646
1-methyl-4-[6-(5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-2-one
CID 134822724
(2S,3S,4S)-2-methyl-1-[6-(5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrimidin-4-yl]pyrrolidine-3,4-diol
CID 134822752
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
(2R)-4-[6-(5-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrimidin-4-yl]-2-methylmorpholine
CID 134822793
5-(1-methylcyclopropyl)oxy-3-[6-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
CID 131709767
5-(1-methylcyclopropyl)oxy-3-[6-(3-methylsulfonylazetidin-1-yl)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
CID 131709633
2-[2-[4-[6-[5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-4-pyridinyl]propan-2-ol
CID 131709766
2-cyclopropyl-5-[4-[6-[5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-1,3,4-oxadiazole
CID 131709687
3-[6-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
CID 134822714

Frequently Asked Questions

What is the IUPAC name of 3-(6-piperazin-1-ylpyrimidin-4-yl)-5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The IUPAC name of 3-(6-piperazin-1-ylpyrimidin-4-yl)-5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole (CID 134822731) is 3-(6-piperazin-1-ylpyrimidin-4-yl)-5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole.
What is the SMILES notation for 3-(6-piperazin-1-ylpyrimidin-4-yl)-5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The canonical SMILES for 3-(6-piperazin-1-ylpyrimidin-4-yl)-5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole is CC(C)OC1CCC2NNC(c3cc(N4CCNCC4)ncn3)C2C1.
What is the InChIKey of 3-(6-piperazin-1-ylpyrimidin-4-yl)-5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The InChIKey is UDSJTKYZDKWHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6O/c1-12(2)25-13-3-4-15-14(9-13)18(23-22-15)16-10-17(21-11-20-16)24-7-5-19-6-8-24/h10-15,18-19,22-23H,3-9H2,1-2H3.
What are the key properties of 3-(6-piperazin-1-ylpyrimidin-4-yl)-5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
3-(6-piperazin-1-ylpyrimidin-4-yl)-5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole has a molecular weight of 346.48 g/mol, XLogP of 1.00, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-piperazin-1-ylpyrimidin-4-yl)-5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole is sourced from PubChem (CID 134822731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).