[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid

C21H25BrN6O3 — CID 135388706

IUPAC[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid
SMILESCOc1ccc(Cn2nc(Br)c3ncc(N4CCC(C)(CNC(=O)O)CC4)nc32)cc1
InChIInChI=1S/C21H25BrN6O3/c1-21(13-24-20(29)30)7-9-27(10-8-21)16-11-23-17-18(22)26-28(19(17)25-16)12-14-3-5-15(31-2)6-4-14/h3-6,11,24H,7-10,12-13H2,1-2H3,(H,29,30)
InChIKeyUHKWBJJFKQUURX-UHFFFAOYSA-N
MW489.37 g/mol
LogP3.52
Rot. Bonds6

About [1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid

[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid (PubChem CID 135388706) has the molecular formula C21H25BrN6O3 and a molecular weight of 489.37 g/mol. Its IUPAC name is [1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid.

Molecular Properties

Compound Name[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid
PubChem CID135388706
Molecular FormulaC21H25BrN6O3
Molecular Weight489.37 g/mol
Exact Mass488.12
IUPAC Name[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid
SMILESCOc1ccc(Cn2nc(Br)c3ncc(N4CCC(C)(CNC(=O)O)CC4)nc32)cc1
InChIInChI=1S/C21H25BrN6O3/c1-21(13-24-20(29)30)7-9-27(10-8-21)16-11-23-17-18(22)26-28(19(17)25-16)12-14-3-5-15(31-2)6-4-14/h3-6,11,24H,7-10,12-13H2,1-2H3,(H,29,30)
InChIKeyUHKWBJJFKQUURX-UHFFFAOYSA-N
XLogP3.52
TPSA105.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.37
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid?
The IUPAC name of [1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid (CID 135388706) is [1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid.
What is the SMILES notation for [1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid?
The canonical SMILES for [1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid is COc1ccc(Cn2nc(Br)c3ncc(N4CCC(C)(CNC(=O)O)CC4)nc32)cc1.
What is the InChIKey of [1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid?
The InChIKey is UHKWBJJFKQUURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN6O3/c1-21(13-24-20(29)30)7-9-27(10-8-21)16-11-23-17-18(22)26-28(19(17)25-16)12-14-3-5-15(31-2)6-4-14/h3-6,11,24H,7-10,12-13H2,1-2H3,(H,29,30).
What are the key properties of [1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid?
[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid has a molecular weight of 489.37 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid is sourced from PubChem (CID 135388706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).