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

C20H25N7O3 — CID 135387924

IUPAC[1-[3-amino-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid
SMILESCOc1ccc(Cn2nc(N)c3ncc(N4CCC(C)(NC(=O)O)CC4)nc32)cc1
InChIInChI=1S/C20H25N7O3/c1-20(24-19(28)29)7-9-26(10-8-20)15-11-22-16-17(21)25-27(18(16)23-15)12-13-3-5-14(30-2)6-4-13/h3-6,11,24H,7-10,12H2,1-2H3,(H2,21,25)(H,28,29)
InChIKeyMFTFMHAMODJLIA-UHFFFAOYSA-N
MW411.47 g/mol
LogP2.09
Rot. Bonds5

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

[1-[3-amino-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid (PubChem CID 135387924) has the molecular formula C20H25N7O3 and a molecular weight of 411.47 g/mol. Its IUPAC name is [1-[3-amino-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[1-[3-amino-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid
PubChem CID135387924
Molecular FormulaC20H25N7O3
Molecular Weight411.47 g/mol
Exact Mass411.20
IUPAC Name[1-[3-amino-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid
SMILESCOc1ccc(Cn2nc(N)c3ncc(N4CCC(C)(NC(=O)O)CC4)nc32)cc1
InChIInChI=1S/C20H25N7O3/c1-20(24-19(28)29)7-9-26(10-8-20)15-11-22-16-17(21)25-27(18(16)23-15)12-13-3-5-14(30-2)6-4-13/h3-6,11,24H,7-10,12H2,1-2H3,(H2,21,25)(H,28,29)
InChIKeyMFTFMHAMODJLIA-UHFFFAOYSA-N
XLogP2.09
TPSA131.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-[3-amino-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid?
The IUPAC name of [1-[3-amino-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid (CID 135387924) is [1-[3-amino-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid.
What is the SMILES notation for [1-[3-amino-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid?
The canonical SMILES for [1-[3-amino-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid is COc1ccc(Cn2nc(N)c3ncc(N4CCC(C)(NC(=O)O)CC4)nc32)cc1.
What is the InChIKey of [1-[3-amino-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid?
The InChIKey is MFTFMHAMODJLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O3/c1-20(24-19(28)29)7-9-26(10-8-20)15-11-22-16-17(21)25-27(18(16)23-15)12-13-3-5-14(30-2)6-4-13/h3-6,11,24H,7-10,12H2,1-2H3,(H2,21,25)(H,28,29).
What are the key properties of [1-[3-amino-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid?
[1-[3-amino-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid has a molecular weight of 411.47 g/mol, XLogP of 2.09, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-amino-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid is sourced from PubChem (CID 135387924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).