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

C20H18ClN5O — CID 23647438

IUPAC(2S)-1-[[5-(3-chloro-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine
SMILESN[C@H](COc1cncc(-c2cc3c(Cl)[nH]nc3cn2)c1)Cc1ccccc1
InChIInChI=1S/C20H18ClN5O/c21-20-17-8-18(24-11-19(17)25-26-20)14-7-16(10-23-9-14)27-12-15(22)6-13-4-2-1-3-5-13/h1-5,7-11,15H,6,12,22H2,(H,25,26)/t15-/m0/s1
InChIKeyZAMACYCHJDCXFC-HNNXBMFYSA-N
MW379.85 g/mol
LogP3.62
Rot. Bonds6

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

(2S)-1-[[5-(3-chloro-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine (PubChem CID 23647438) has the molecular formula C20H18ClN5O and a molecular weight of 379.85 g/mol. Its IUPAC name is (2S)-1-[[5-(3-chloro-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine.

Molecular Properties

Compound Name(2S)-1-[[5-(3-chloro-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine
PubChem CID23647438
Molecular FormulaC20H18ClN5O
Molecular Weight379.85 g/mol
Exact Mass379.12
IUPAC Name(2S)-1-[[5-(3-chloro-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine
SMILESN[C@H](COc1cncc(-c2cc3c(Cl)[nH]nc3cn2)c1)Cc1ccccc1
InChIInChI=1S/C20H18ClN5O/c21-20-17-8-18(24-11-19(17)25-26-20)14-7-16(10-23-9-14)27-12-15(22)6-13-4-2-1-3-5-13/h1-5,7-11,15H,6,12,22H2,(H,25,26)/t15-/m0/s1
InChIKeyZAMACYCHJDCXFC-HNNXBMFYSA-N
XLogP3.62
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 53.62
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-chloro-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine?
The IUPAC name of (2S)-1-[[5-(3-chloro-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine (CID 23647438) is (2S)-1-[[5-(3-chloro-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine.
What is the SMILES notation for (2S)-1-[[5-(3-chloro-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine?
The canonical SMILES for (2S)-1-[[5-(3-chloro-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine is N[C@H](COc1cncc(-c2cc3c(Cl)[nH]nc3cn2)c1)Cc1ccccc1.
What is the InChIKey of (2S)-1-[[5-(3-chloro-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine?
The InChIKey is ZAMACYCHJDCXFC-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H18ClN5O/c21-20-17-8-18(24-11-19(17)25-26-20)14-7-16(10-23-9-14)27-12-15(22)6-13-4-2-1-3-5-13/h1-5,7-11,15H,6,12,22H2,(H,25,26)/t15-/m0/s1.
What are the key properties of (2S)-1-[[5-(3-chloro-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine?
(2S)-1-[[5-(3-chloro-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine has a molecular weight of 379.85 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[5-(3-chloro-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine is sourced from PubChem (CID 23647438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).