(2S)-1-[[5-(6-hydroxy-3-methylpyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine

C21H21N5O2 — CID 23647439

IUPAC(2S)-1-[[5-(6-hydroxy-3-methylpyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine
SMILESCc1nnc2cn(O)c(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc1-2
InChIInChI=1S/C21H21N5O2/c1-14-19-9-21(26(27)12-20(19)25-24-14)16-8-18(11-23-10-16)28-13-17(22)7-15-5-3-2-4-6-15/h2-6,8-12,17,27H,7,13,22H2,1H3/t17-/m0/s1
InChIKeyJVIKGLWGAXVJMO-KRWDZBQOSA-N
MW375.43 g/mol
LogP2.94
Rot. Bonds6

About (2S)-1-[[5-(6-hydroxy-3-methylpyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine

(2S)-1-[[5-(6-hydroxy-3-methylpyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine (PubChem CID 23647439) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is (2S)-1-[[5-(6-hydroxy-3-methylpyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine.

Molecular Properties

Compound Name(2S)-1-[[5-(6-hydroxy-3-methylpyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine
PubChem CID23647439
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name(2S)-1-[[5-(6-hydroxy-3-methylpyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine
SMILESCc1nnc2cn(O)c(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc1-2
InChIInChI=1S/C21H21N5O2/c1-14-19-9-21(26(27)12-20(19)25-24-14)16-8-18(11-23-10-16)28-13-17(22)7-15-5-3-2-4-6-15/h2-6,8-12,17,27H,7,13,22H2,1H3/t17-/m0/s1
InChIKeyJVIKGLWGAXVJMO-KRWDZBQOSA-N
XLogP2.94
TPSA99.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[5-(6-hydroxy-3-methylpyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine?
The IUPAC name of (2S)-1-[[5-(6-hydroxy-3-methylpyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine (CID 23647439) is (2S)-1-[[5-(6-hydroxy-3-methylpyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine.
What is the SMILES notation for (2S)-1-[[5-(6-hydroxy-3-methylpyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine?
The canonical SMILES for (2S)-1-[[5-(6-hydroxy-3-methylpyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine is Cc1nnc2cn(O)c(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc1-2.
What is the InChIKey of (2S)-1-[[5-(6-hydroxy-3-methylpyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine?
The InChIKey is JVIKGLWGAXVJMO-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-14-19-9-21(26(27)12-20(19)25-24-14)16-8-18(11-23-10-16)28-13-17(22)7-15-5-3-2-4-6-15/h2-6,8-12,17,27H,7,13,22H2,1H3/t17-/m0/s1.
What are the key properties of (2S)-1-[[5-(6-hydroxy-3-methylpyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine?
(2S)-1-[[5-(6-hydroxy-3-methylpyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine has a molecular weight of 375.43 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[5-(6-hydroxy-3-methylpyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine is sourced from PubChem (CID 23647439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).