(2S)-1-[[5-(3-ethenyl-1H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine

C22H21N5O — CID 23647440

IUPAC(2S)-1-[[5-(3-ethenyl-1H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine
SMILESC=Cc1n[nH]c2cnc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIInChI=1S/C22H21N5O/c1-2-20-19-10-21(25-13-22(19)27-26-20)16-9-18(12-24-11-16)28-14-17(23)8-15-6-4-3-5-7-15/h2-7,9-13,17H,1,8,14,23H2,(H,26,27)/t17-/m0/s1
InChIKeyQVZTZUQJFINWOX-KRWDZBQOSA-N
MW371.44 g/mol
LogP3.61
Rot. Bonds7

About (2S)-1-[[5-(3-ethenyl-1H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine

(2S)-1-[[5-(3-ethenyl-1H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine (PubChem CID 23647440) has the molecular formula C22H21N5O and a molecular weight of 371.44 g/mol. Its IUPAC name is (2S)-1-[[5-(3-ethenyl-1H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine.

Molecular Properties

Compound Name(2S)-1-[[5-(3-ethenyl-1H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine
PubChem CID23647440
Molecular FormulaC22H21N5O
Molecular Weight371.44 g/mol
Exact Mass371.17
IUPAC Name(2S)-1-[[5-(3-ethenyl-1H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine
SMILESC=Cc1n[nH]c2cnc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIInChI=1S/C22H21N5O/c1-2-20-19-10-21(25-13-22(19)27-26-20)16-9-18(12-24-11-16)28-14-17(23)8-15-6-4-3-5-7-15/h2-7,9-13,17H,1,8,14,23H2,(H,26,27)/t17-/m0/s1
InChIKeyQVZTZUQJFINWOX-KRWDZBQOSA-N
XLogP3.61
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[5-(3-ethenyl-1H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine?
The IUPAC name of (2S)-1-[[5-(3-ethenyl-1H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine (CID 23647440) is (2S)-1-[[5-(3-ethenyl-1H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine.
What is the SMILES notation for (2S)-1-[[5-(3-ethenyl-1H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine?
The canonical SMILES for (2S)-1-[[5-(3-ethenyl-1H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine is C=Cc1n[nH]c2cnc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12.
What is the InChIKey of (2S)-1-[[5-(3-ethenyl-1H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine?
The InChIKey is QVZTZUQJFINWOX-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H21N5O/c1-2-20-19-10-21(25-13-22(19)27-26-20)16-9-18(12-24-11-16)28-14-17(23)8-15-6-4-3-5-7-15/h2-7,9-13,17H,1,8,14,23H2,(H,26,27)/t17-/m0/s1.
What are the key properties of (2S)-1-[[5-(3-ethenyl-1H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine?
(2S)-1-[[5-(3-ethenyl-1H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine has a molecular weight of 371.44 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[5-(3-ethenyl-1H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine is sourced from PubChem (CID 23647440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).