6-[2-[3-amino-6-(2-methylphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]ethylamino]hexan-1-ol

C21H29N5O — CID 59311711

IUPAC6-[2-[3-amino-6-(2-methylphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]ethylamino]hexan-1-ol
SMILESCc1ccccc1-c1cc(CCNCCCCCCO)c2c(N)[nH]nc2n1
InChIInChI=1S/C21H29N5O/c1-15-8-4-5-9-17(15)18-14-16(19-20(22)25-26-21(19)24-18)10-12-23-11-6-2-3-7-13-27/h4-5,8-9,14,23,27H,2-3,6-7,10-13H2,1H3,(H3,22,24,25,26)
InChIKeyIVJGLHUDHHZNOE-UHFFFAOYSA-N
MW367.50 g/mol
LogP3.20
Rot. Bonds10

About 6-[2-[3-amino-6-(2-methylphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]ethylamino]hexan-1-ol

6-[2-[3-amino-6-(2-methylphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]ethylamino]hexan-1-ol (PubChem CID 59311711) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is 6-[2-[3-amino-6-(2-methylphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]ethylamino]hexan-1-ol.

Molecular Properties

Compound Name6-[2-[3-amino-6-(2-methylphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]ethylamino]hexan-1-ol
PubChem CID59311711
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC Name6-[2-[3-amino-6-(2-methylphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]ethylamino]hexan-1-ol
SMILESCc1ccccc1-c1cc(CCNCCCCCCO)c2c(N)[nH]nc2n1
InChIInChI=1S/C21H29N5O/c1-15-8-4-5-9-17(15)18-14-16(19-20(22)25-26-21(19)24-18)10-12-23-11-6-2-3-7-13-27/h4-5,8-9,14,23,27H,2-3,6-7,10-13H2,1H3,(H3,22,24,25,26)
InChIKeyIVJGLHUDHHZNOE-UHFFFAOYSA-N
XLogP3.20
TPSA99.85 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-amino-6-(2-methylphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]ethylamino]hexan-1-ol?
The IUPAC name of 6-[2-[3-amino-6-(2-methylphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]ethylamino]hexan-1-ol (CID 59311711) is 6-[2-[3-amino-6-(2-methylphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]ethylamino]hexan-1-ol.
What is the SMILES notation for 6-[2-[3-amino-6-(2-methylphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]ethylamino]hexan-1-ol?
The canonical SMILES for 6-[2-[3-amino-6-(2-methylphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]ethylamino]hexan-1-ol is Cc1ccccc1-c1cc(CCNCCCCCCO)c2c(N)[nH]nc2n1.
What is the InChIKey of 6-[2-[3-amino-6-(2-methylphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]ethylamino]hexan-1-ol?
The InChIKey is IVJGLHUDHHZNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O/c1-15-8-4-5-9-17(15)18-14-16(19-20(22)25-26-21(19)24-18)10-12-23-11-6-2-3-7-13-27/h4-5,8-9,14,23,27H,2-3,6-7,10-13H2,1H3,(H3,22,24,25,26).
What are the key properties of 6-[2-[3-amino-6-(2-methylphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]ethylamino]hexan-1-ol?
6-[2-[3-amino-6-(2-methylphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]ethylamino]hexan-1-ol has a molecular weight of 367.50 g/mol, XLogP of 3.20, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[3-amino-6-(2-methylphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]ethylamino]hexan-1-ol is sourced from PubChem (CID 59311711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).