7-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-2,3-dihydroinden-1-one

C20H22N6OS — CID 155796497

IUPAC7-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-2,3-dihydroinden-1-one
SMILESCC1(CCN(CC1)C2=NC3=NC=C(N=C3N2)SC4=CC=CC5=C4C(=O)CC5)N
InChIInChI=1S/C20H22N6OS/c1-20(21)7-9-26(10-8-20)19-24-17-18(25-19)23-15(11-22-17)28-14-4-2-3-12-5-6-13(27)16(12)14/h2-4,11H,5-10,21H2,1H3,(H,22,23,24,25)
InChIKeyQHUBXEFWHSAQLW-UHFFFAOYSA-N
MW394.50 g/mol
LogP2.40
Rot. Bonds3

About 7-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-2,3-dihydroinden-1-one

7-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-2,3-dihydroinden-1-one (PubChem CID 155796497) has the molecular formula C20H22N6OS and a molecular weight of 394.50 g/mol. Its IUPAC name is 7-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name7-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-2,3-dihydroinden-1-one
PubChem CID155796497
Molecular FormulaC20H22N6OS
Molecular Weight394.50 g/mol
Exact Mass394.16
IUPAC Name7-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-2,3-dihydroinden-1-one
SMILESCC1(CCN(CC1)C2=NC3=NC=C(N=C3N2)SC4=CC=CC5=C4C(=O)CC5)N
InChIInChI=1S/C20H22N6OS/c1-20(21)7-9-26(10-8-20)19-24-17-18(25-19)23-15(11-22-17)28-14-4-2-3-12-5-6-13(27)16(12)14/h2-4,11H,5-10,21H2,1H3,(H,22,23,24,25)
InChIKeyQHUBXEFWHSAQLW-UHFFFAOYSA-N
XLogP2.40
TPSA126.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity597

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-2,3-dihydroinden-1-one?
The IUPAC name of 7-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-2,3-dihydroinden-1-one (CID 155796497) is 7-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-2,3-dihydroinden-1-one.
What is the SMILES notation for 7-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-2,3-dihydroinden-1-one?
The canonical SMILES for 7-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-2,3-dihydroinden-1-one is CC1(CCN(CC1)C2=NC3=NC=C(N=C3N2)SC4=CC=CC5=C4C(=O)CC5)N.
What is the InChIKey of 7-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-2,3-dihydroinden-1-one?
The InChIKey is QHUBXEFWHSAQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6OS/c1-20(21)7-9-26(10-8-20)19-24-17-18(25-19)23-15(11-22-17)28-14-4-2-3-12-5-6-13(27)16(12)14/h2-4,11H,5-10,21H2,1H3,(H,22,23,24,25).
What are the key properties of 7-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-2,3-dihydroinden-1-one?
7-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-2,3-dihydroinden-1-one has a molecular weight of 394.50 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 155796497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).