1-[1-[(4-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)sulfanylpyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine

C23H28N8OS — CID 135388262

IUPAC1-[1-[(4-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)sulfanylpyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
SMILESCOc1ccc(Cn2nc(Sc3nccn3C)c3ncc(N4CCC(C)(N)CC4)nc32)cc1
InChIInChI=1S/C23H28N8OS/c1-23(24)8-11-30(12-9-23)18-14-26-19-20(27-18)31(15-16-4-6-17(32-3)7-5-16)28-21(19)33-22-25-10-13-29(22)2/h4-7,10,13-14H,8-9,11-12,15,24H2,1-3H3
InChIKeyGQHZEKSFCBBXTQ-UHFFFAOYSA-N
MW464.60 g/mol
LogP3.09
Rot. Bonds6

About 1-[1-[(4-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)sulfanylpyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine

1-[1-[(4-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)sulfanylpyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine (PubChem CID 135388262) has the molecular formula C23H28N8OS and a molecular weight of 464.60 g/mol. Its IUPAC name is 1-[1-[(4-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)sulfanylpyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine.

Molecular Properties

Compound Name1-[1-[(4-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)sulfanylpyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
PubChem CID135388262
Molecular FormulaC23H28N8OS
Molecular Weight464.60 g/mol
Exact Mass464.21
IUPAC Name1-[1-[(4-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)sulfanylpyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
SMILESCOc1ccc(Cn2nc(Sc3nccn3C)c3ncc(N4CCC(C)(N)CC4)nc32)cc1
InChIInChI=1S/C23H28N8OS/c1-23(24)8-11-30(12-9-23)18-14-26-19-20(27-18)31(15-16-4-6-17(32-3)7-5-16)28-21(19)33-22-25-10-13-29(22)2/h4-7,10,13-14H,8-9,11-12,15,24H2,1-3H3
InChIKeyGQHZEKSFCBBXTQ-UHFFFAOYSA-N
XLogP3.09
TPSA99.91 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)sulfanylpyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine?
The IUPAC name of 1-[1-[(4-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)sulfanylpyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine (CID 135388262) is 1-[1-[(4-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)sulfanylpyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine.
What is the SMILES notation for 1-[1-[(4-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)sulfanylpyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine?
The canonical SMILES for 1-[1-[(4-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)sulfanylpyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine is COc1ccc(Cn2nc(Sc3nccn3C)c3ncc(N4CCC(C)(N)CC4)nc32)cc1.
What is the InChIKey of 1-[1-[(4-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)sulfanylpyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine?
The InChIKey is GQHZEKSFCBBXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8OS/c1-23(24)8-11-30(12-9-23)18-14-26-19-20(27-18)31(15-16-4-6-17(32-3)7-5-16)28-21(19)33-22-25-10-13-29(22)2/h4-7,10,13-14H,8-9,11-12,15,24H2,1-3H3.
What are the key properties of 1-[1-[(4-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)sulfanylpyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine?
1-[1-[(4-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)sulfanylpyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine has a molecular weight of 464.60 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)sulfanylpyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine is sourced from PubChem (CID 135388262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).