[4-[[[6-(ethylamino)-1-methylpyrazolo[5,4-b]pyridin-4-yl]amino]methyl]phenyl]sulfamic acid

C16H20N6O3S — CID 166061036

IUPAC[4-[[[6-(ethylamino)-1-methylpyrazolo[5,4-b]pyridin-4-yl]amino]methyl]phenyl]sulfamic acid
SMILESCCNc1cc(NCc2ccc(NS(=O)(=O)O)cc2)c2cnn(C)c2n1
InChIInChI=1S/C16H20N6O3S/c1-3-17-15-8-14(13-10-19-22(2)16(13)20-15)18-9-11-4-6-12(7-5-11)21-26(23,24)25/h4-8,10,21H,3,9H2,1-2H3,(H2,17,18,20)(H,23,24,25)
InChIKeyIAKIHCABDQEHDU-UHFFFAOYSA-N
MW376.44 g/mol
LogP2.23
Rot. Bonds7

About [4-[[[6-(ethylamino)-1-methylpyrazolo[5,4-b]pyridin-4-yl]amino]methyl]phenyl]sulfamic acid

[4-[[[6-(ethylamino)-1-methylpyrazolo[5,4-b]pyridin-4-yl]amino]methyl]phenyl]sulfamic acid (PubChem CID 166061036) has the molecular formula C16H20N6O3S and a molecular weight of 376.44 g/mol. Its IUPAC name is [4-[[[6-(ethylamino)-1-methylpyrazolo[5,4-b]pyridin-4-yl]amino]methyl]phenyl]sulfamic acid.

Molecular Properties

Compound Name[4-[[[6-(ethylamino)-1-methylpyrazolo[5,4-b]pyridin-4-yl]amino]methyl]phenyl]sulfamic acid
PubChem CID166061036
Molecular FormulaC16H20N6O3S
Molecular Weight376.44 g/mol
Exact Mass376.13
IUPAC Name[4-[[[6-(ethylamino)-1-methylpyrazolo[5,4-b]pyridin-4-yl]amino]methyl]phenyl]sulfamic acid
SMILESCCNc1cc(NCc2ccc(NS(=O)(=O)O)cc2)c2cnn(C)c2n1
InChIInChI=1S/C16H20N6O3S/c1-3-17-15-8-14(13-10-19-22(2)16(13)20-15)18-9-11-4-6-12(7-5-11)21-26(23,24)25/h4-8,10,21H,3,9H2,1-2H3,(H2,17,18,20)(H,23,24,25)
InChIKeyIAKIHCABDQEHDU-UHFFFAOYSA-N
XLogP2.23
TPSA121.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[[6-(ethylamino)-1-methylpyrazolo[5,4-b]pyridin-4-yl]amino]methyl]phenyl]sulfamic acid?
The IUPAC name of [4-[[[6-(ethylamino)-1-methylpyrazolo[5,4-b]pyridin-4-yl]amino]methyl]phenyl]sulfamic acid (CID 166061036) is [4-[[[6-(ethylamino)-1-methylpyrazolo[5,4-b]pyridin-4-yl]amino]methyl]phenyl]sulfamic acid.
What is the SMILES notation for [4-[[[6-(ethylamino)-1-methylpyrazolo[5,4-b]pyridin-4-yl]amino]methyl]phenyl]sulfamic acid?
The canonical SMILES for [4-[[[6-(ethylamino)-1-methylpyrazolo[5,4-b]pyridin-4-yl]amino]methyl]phenyl]sulfamic acid is CCNc1cc(NCc2ccc(NS(=O)(=O)O)cc2)c2cnn(C)c2n1.
What is the InChIKey of [4-[[[6-(ethylamino)-1-methylpyrazolo[5,4-b]pyridin-4-yl]amino]methyl]phenyl]sulfamic acid?
The InChIKey is IAKIHCABDQEHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O3S/c1-3-17-15-8-14(13-10-19-22(2)16(13)20-15)18-9-11-4-6-12(7-5-11)21-26(23,24)25/h4-8,10,21H,3,9H2,1-2H3,(H2,17,18,20)(H,23,24,25).
What are the key properties of [4-[[[6-(ethylamino)-1-methylpyrazolo[5,4-b]pyridin-4-yl]amino]methyl]phenyl]sulfamic acid?
[4-[[[6-(ethylamino)-1-methylpyrazolo[5,4-b]pyridin-4-yl]amino]methyl]phenyl]sulfamic acid has a molecular weight of 376.44 g/mol, XLogP of 2.23, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[6-(ethylamino)-1-methylpyrazolo[5,4-b]pyridin-4-yl]amino]methyl]phenyl]sulfamic acid is sourced from PubChem (CID 166061036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).