1-[5-[[2-(ethylamino)pyrimidin-5-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-2-methylsulfonylethanol

C16H24N6O3S — CID 91761892

IUPAC1-[5-[[2-(ethylamino)pyrimidin-5-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-2-methylsulfonylethanol
SMILESCCNc1ncc(CN2CCn3nc(C(O)CS(C)(=O)=O)cc3C2)cn1
InChIInChI=1S/C16H24N6O3S/c1-3-17-16-18-7-12(8-19-16)9-21-4-5-22-13(10-21)6-14(20-22)15(23)11-26(2,24)25/h6-8,15,23H,3-5,9-11H2,1-2H3,(H,17,18,19)
InChIKeyJQRDMSYXVPYWSN-UHFFFAOYSA-N
MW380.47 g/mol
LogP0.20
Rot. Bonds7

About 1-[5-[[2-(ethylamino)pyrimidin-5-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-2-methylsulfonylethanol

1-[5-[[2-(ethylamino)pyrimidin-5-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-2-methylsulfonylethanol (PubChem CID 91761892) has the molecular formula C16H24N6O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is 1-[5-[[2-(ethylamino)pyrimidin-5-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-2-methylsulfonylethanol.

Molecular Properties

Compound Name1-[5-[[2-(ethylamino)pyrimidin-5-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-2-methylsulfonylethanol
PubChem CID91761892
Molecular FormulaC16H24N6O3S
Molecular Weight380.47 g/mol
Exact Mass380.16
IUPAC Name1-[5-[[2-(ethylamino)pyrimidin-5-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-2-methylsulfonylethanol
SMILESCCNc1ncc(CN2CCn3nc(C(O)CS(C)(=O)=O)cc3C2)cn1
InChIInChI=1S/C16H24N6O3S/c1-3-17-16-18-7-12(8-19-16)9-21-4-5-22-13(10-21)6-14(20-22)15(23)11-26(2,24)25/h6-8,15,23H,3-5,9-11H2,1-2H3,(H,17,18,19)
InChIKeyJQRDMSYXVPYWSN-UHFFFAOYSA-N
XLogP0.20
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[2-(ethylamino)pyrimidin-5-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-2-methylsulfonylethanol?
The IUPAC name of 1-[5-[[2-(ethylamino)pyrimidin-5-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-2-methylsulfonylethanol (CID 91761892) is 1-[5-[[2-(ethylamino)pyrimidin-5-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-2-methylsulfonylethanol.
What is the SMILES notation for 1-[5-[[2-(ethylamino)pyrimidin-5-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-2-methylsulfonylethanol?
The canonical SMILES for 1-[5-[[2-(ethylamino)pyrimidin-5-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-2-methylsulfonylethanol is CCNc1ncc(CN2CCn3nc(C(O)CS(C)(=O)=O)cc3C2)cn1.
What is the InChIKey of 1-[5-[[2-(ethylamino)pyrimidin-5-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-2-methylsulfonylethanol?
The InChIKey is JQRDMSYXVPYWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O3S/c1-3-17-16-18-7-12(8-19-16)9-21-4-5-22-13(10-21)6-14(20-22)15(23)11-26(2,24)25/h6-8,15,23H,3-5,9-11H2,1-2H3,(H,17,18,19).
What are the key properties of 1-[5-[[2-(ethylamino)pyrimidin-5-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-2-methylsulfonylethanol?
1-[5-[[2-(ethylamino)pyrimidin-5-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-2-methylsulfonylethanol has a molecular weight of 380.47 g/mol, XLogP of 0.20, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[2-(ethylamino)pyrimidin-5-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-2-methylsulfonylethanol is sourced from PubChem (CID 91761892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).