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

C19H23BrN6O — CID 134473704

IUPAC1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
SMILESCOc1ccc(Cn2nc(Br)c3ncc(N4CCC(C)(N)CC4)nc32)cc1
InChIInChI=1S/C19H23BrN6O/c1-19(21)7-9-25(10-8-19)15-11-22-16-17(20)24-26(18(16)23-15)12-13-3-5-14(27-2)6-4-13/h3-6,11H,7-10,12,21H2,1-2H3
InChIKeyFZXVIPWGSLOBPB-UHFFFAOYSA-N
MW431.34 g/mol
LogP2.96
Rot. Bonds4

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

1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine (PubChem CID 134473704) has the molecular formula C19H23BrN6O and a molecular weight of 431.34 g/mol. Its IUPAC name is 1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine.

Molecular Properties

Compound Name1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
PubChem CID134473704
Molecular FormulaC19H23BrN6O
Molecular Weight431.34 g/mol
Exact Mass430.11
IUPAC Name1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
SMILESCOc1ccc(Cn2nc(Br)c3ncc(N4CCC(C)(N)CC4)nc32)cc1
InChIInChI=1S/C19H23BrN6O/c1-19(21)7-9-25(10-8-19)15-11-22-16-17(20)24-26(18(16)23-15)12-13-3-5-14(27-2)6-4-13/h3-6,11H,7-10,12,21H2,1-2H3
InChIKeyFZXVIPWGSLOBPB-UHFFFAOYSA-N
XLogP2.96
TPSA82.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.34
LogP ≤ 52.96
H-Bond Donors ≤ 51
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-amine?
The IUPAC name of 1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine (CID 134473704) is 1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine.
What is the SMILES notation for 1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine?
The canonical SMILES for 1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine is COc1ccc(Cn2nc(Br)c3ncc(N4CCC(C)(N)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-amine?
The InChIKey is FZXVIPWGSLOBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN6O/c1-19(21)7-9-25(10-8-19)15-11-22-16-17(20)24-26(18(16)23-15)12-13-3-5-14(27-2)6-4-13/h3-6,11H,7-10,12,21H2,1-2H3.
What are the key properties of 1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine?
1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine has a molecular weight of 431.34 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 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-amine is sourced from PubChem (CID 134473704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).