3-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]benzonitrile

C18H19N7S — CID 155796548

IUPAC3-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]benzonitrile
SMILESCC1(N)CCN(c2nc3ncc(Sc4cccc(C#N)c4)nc3[nH]2)CC1
InChIInChI=1S/C18H19N7S/c1-18(20)5-7-25(8-6-18)17-23-15-16(24-17)22-14(11-21-15)26-13-4-2-3-12(9-13)10-19/h2-4,9,11H,5-8,20H2,1H3,(H,21,22,23,24)
InChIKeyNUPAPQFYBDUSIR-UHFFFAOYSA-N
MW365.47 g/mol
LogP2.69
Rot. Bonds3

About 3-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]benzonitrile

3-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]benzonitrile (PubChem CID 155796548) has the molecular formula C18H19N7S and a molecular weight of 365.47 g/mol. Its IUPAC name is 3-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]benzonitrile.

Molecular Properties

Compound Name3-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]benzonitrile
PubChem CID155796548
Molecular FormulaC18H19N7S
Molecular Weight365.47 g/mol
Exact Mass365.14
IUPAC Name3-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]benzonitrile
SMILESCC1(N)CCN(c2nc3ncc(Sc4cccc(C#N)c4)nc3[nH]2)CC1
InChIInChI=1S/C18H19N7S/c1-18(20)5-7-25(8-6-18)17-23-15-16(24-17)22-14(11-21-15)26-13-4-2-3-12(9-13)10-19/h2-4,9,11H,5-8,20H2,1H3,(H,21,22,23,24)
InChIKeyNUPAPQFYBDUSIR-UHFFFAOYSA-N
XLogP2.69
TPSA107.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]benzonitrile?
The IUPAC name of 3-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]benzonitrile (CID 155796548) is 3-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]benzonitrile.
What is the SMILES notation for 3-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]benzonitrile?
The canonical SMILES for 3-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]benzonitrile is CC1(N)CCN(c2nc3ncc(Sc4cccc(C#N)c4)nc3[nH]2)CC1.
What is the InChIKey of 3-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]benzonitrile?
The InChIKey is NUPAPQFYBDUSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7S/c1-18(20)5-7-25(8-6-18)17-23-15-16(24-17)22-14(11-21-15)26-13-4-2-3-12(9-13)10-19/h2-4,9,11H,5-8,20H2,1H3,(H,21,22,23,24).
What are the key properties of 3-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]benzonitrile?
3-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]benzonitrile has a molecular weight of 365.47 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]benzonitrile is sourced from PubChem (CID 155796548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).