methyl 3-[3-[[6-(4-amino-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]amino]-2-pyridinyl]propanoate

C20H26N8O2 — CID 142484354

IUPACmethyl 3-[3-[[6-(4-amino-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]amino]-2-pyridinyl]propanoate
SMILESCOC(=O)CCc1ncccc1Nc1[nH]nc2nc(N3CCC(C)(N)CC3)cnc12
InChIInChI=1S/C20H26N8O2/c1-20(21)7-10-28(11-8-20)15-12-23-17-18(26-27-19(17)25-15)24-14-4-3-9-22-13(14)5-6-16(29)30-2/h3-4,9,12H,5-8,10-11,21H2,1-2H3,(H2,24,25,26,27)
InChIKeySFQXCUMKVAXSOO-UHFFFAOYSA-N
MW410.48 g/mol
LogP1.91
Rot. Bonds6

About methyl 3-[3-[[6-(4-amino-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]amino]-2-pyridinyl]propanoate

methyl 3-[3-[[6-(4-amino-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]amino]-2-pyridinyl]propanoate (PubChem CID 142484354) has the molecular formula C20H26N8O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is methyl 3-[3-[[6-(4-amino-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]amino]-2-pyridinyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[[6-(4-amino-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]amino]-2-pyridinyl]propanoate
PubChem CID142484354
Molecular FormulaC20H26N8O2
Molecular Weight410.48 g/mol
Exact Mass410.22
IUPAC Namemethyl 3-[3-[[6-(4-amino-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]amino]-2-pyridinyl]propanoate
SMILESCOC(=O)CCc1ncccc1Nc1[nH]nc2nc(N3CCC(C)(N)CC3)cnc12
InChIInChI=1S/C20H26N8O2/c1-20(21)7-10-28(11-8-20)15-12-23-17-18(26-27-19(17)25-15)24-14-4-3-9-22-13(14)5-6-16(29)30-2/h3-4,9,12H,5-8,10-11,21H2,1-2H3,(H2,24,25,26,27)
InChIKeySFQXCUMKVAXSOO-UHFFFAOYSA-N
XLogP1.91
TPSA134.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[[6-(4-amino-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]amino]-2-pyridinyl]propanoate?
The IUPAC name of methyl 3-[3-[[6-(4-amino-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]amino]-2-pyridinyl]propanoate (CID 142484354) is methyl 3-[3-[[6-(4-amino-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]amino]-2-pyridinyl]propanoate.
What is the SMILES notation for methyl 3-[3-[[6-(4-amino-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]amino]-2-pyridinyl]propanoate?
The canonical SMILES for methyl 3-[3-[[6-(4-amino-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]amino]-2-pyridinyl]propanoate is COC(=O)CCc1ncccc1Nc1[nH]nc2nc(N3CCC(C)(N)CC3)cnc12.
What is the InChIKey of methyl 3-[3-[[6-(4-amino-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]amino]-2-pyridinyl]propanoate?
The InChIKey is SFQXCUMKVAXSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N8O2/c1-20(21)7-10-28(11-8-20)15-12-23-17-18(26-27-19(17)25-15)24-14-4-3-9-22-13(14)5-6-16(29)30-2/h3-4,9,12H,5-8,10-11,21H2,1-2H3,(H2,24,25,26,27).
What are the key properties of methyl 3-[3-[[6-(4-amino-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]amino]-2-pyridinyl]propanoate?
methyl 3-[3-[[6-(4-amino-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]amino]-2-pyridinyl]propanoate has a molecular weight of 410.48 g/mol, XLogP of 1.91, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[[6-(4-amino-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]amino]-2-pyridinyl]propanoate is sourced from PubChem (CID 142484354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).