3-[(2S)-2-amino-3-thiophen-3-ylpropoxy]-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine

C23H23N7O2S — CID 25222709

IUPAC3-[(2S)-2-amino-3-thiophen-3-ylpropoxy]-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine
SMILESCc1occc1-c1nc(N)c(OC[C@@H](N)Cc2ccsc2)cc1-c1cnc2n[nH]c(C)c2n1
InChIInChI=1S/C23H23N7O2S/c1-12-20-23(30-29-12)26-9-18(27-20)17-8-19(32-10-15(24)7-14-4-6-33-11-14)22(25)28-21(17)16-3-5-31-13(16)2/h3-6,8-9,11,15H,7,10,24H2,1-2H3,(H2,25,28)(H,26,29,30)/t15-/m0/s1
InChIKeyRCDRZJJXTMVPPI-HNNXBMFYSA-N
MW461.55 g/mol
LogP3.88
Rot. Bonds7

About 3-[(2S)-2-amino-3-thiophen-3-ylpropoxy]-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine

3-[(2S)-2-amino-3-thiophen-3-ylpropoxy]-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine (PubChem CID 25222709) has the molecular formula C23H23N7O2S and a molecular weight of 461.55 g/mol. Its IUPAC name is 3-[(2S)-2-amino-3-thiophen-3-ylpropoxy]-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine.

Molecular Properties

Compound Name3-[(2S)-2-amino-3-thiophen-3-ylpropoxy]-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine
PubChem CID25222709
Molecular FormulaC23H23N7O2S
Molecular Weight461.55 g/mol
Exact Mass461.16
IUPAC Name3-[(2S)-2-amino-3-thiophen-3-ylpropoxy]-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine
SMILESCc1occc1-c1nc(N)c(OC[C@@H](N)Cc2ccsc2)cc1-c1cnc2n[nH]c(C)c2n1
InChIInChI=1S/C23H23N7O2S/c1-12-20-23(30-29-12)26-9-18(27-20)17-8-19(32-10-15(24)7-14-4-6-33-11-14)22(25)28-21(17)16-3-5-31-13(16)2/h3-6,8-9,11,15H,7,10,24H2,1-2H3,(H2,25,28)(H,26,29,30)/t15-/m0/s1
InChIKeyRCDRZJJXTMVPPI-HNNXBMFYSA-N
XLogP3.88
TPSA141.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-amino-3-thiophen-3-ylpropoxy]-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine?
The IUPAC name of 3-[(2S)-2-amino-3-thiophen-3-ylpropoxy]-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine (CID 25222709) is 3-[(2S)-2-amino-3-thiophen-3-ylpropoxy]-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine.
What is the SMILES notation for 3-[(2S)-2-amino-3-thiophen-3-ylpropoxy]-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine?
The canonical SMILES for 3-[(2S)-2-amino-3-thiophen-3-ylpropoxy]-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine is Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2ccsc2)cc1-c1cnc2n[nH]c(C)c2n1.
What is the InChIKey of 3-[(2S)-2-amino-3-thiophen-3-ylpropoxy]-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine?
The InChIKey is RCDRZJJXTMVPPI-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H23N7O2S/c1-12-20-23(30-29-12)26-9-18(27-20)17-8-19(32-10-15(24)7-14-4-6-33-11-14)22(25)28-21(17)16-3-5-31-13(16)2/h3-6,8-9,11,15H,7,10,24H2,1-2H3,(H2,25,28)(H,26,29,30)/t15-/m0/s1.
What are the key properties of 3-[(2S)-2-amino-3-thiophen-3-ylpropoxy]-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine?
3-[(2S)-2-amino-3-thiophen-3-ylpropoxy]-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine has a molecular weight of 461.55 g/mol, XLogP of 3.88, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-amino-3-thiophen-3-ylpropoxy]-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine is sourced from PubChem (CID 25222709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).