(2S)-1-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-[3-(2-morpholin-4-ylethoxy)phenyl]propan-2-amine

C27H32N6O3 — CID 45481745

IUPAC(2S)-1-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-[3-(2-morpholin-4-ylethoxy)phenyl]propan-2-amine
SMILESCc1[nH]nc2cnc(-c3cncc(OC[C@@H](N)Cc4cccc(OCCN5CCOCC5)c4)c3)cc12
InChIInChI=1S/C27H32N6O3/c1-19-25-14-26(30-17-27(25)32-31-19)21-13-24(16-29-15-21)36-18-22(28)11-20-3-2-4-23(12-20)35-10-7-33-5-8-34-9-6-33/h2-4,12-17,22H,5-11,18,28H2,1H3,(H,31,32)/t22-/m0/s1
InChIKeyCEKSYZRSNOXWHP-QFIPXVFZSA-N
MW488.59 g/mol
LogP2.99
Rot. Bonds10

About (2S)-1-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-[3-(2-morpholin-4-ylethoxy)phenyl]propan-2-amine

(2S)-1-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-[3-(2-morpholin-4-ylethoxy)phenyl]propan-2-amine (PubChem CID 45481745) has the molecular formula C27H32N6O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is (2S)-1-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-[3-(2-morpholin-4-ylethoxy)phenyl]propan-2-amine.

Molecular Properties

Compound Name(2S)-1-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-[3-(2-morpholin-4-ylethoxy)phenyl]propan-2-amine
PubChem CID45481745
Molecular FormulaC27H32N6O3
Molecular Weight488.59 g/mol
Exact Mass488.25
IUPAC Name(2S)-1-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-[3-(2-morpholin-4-ylethoxy)phenyl]propan-2-amine
SMILESCc1[nH]nc2cnc(-c3cncc(OC[C@@H](N)Cc4cccc(OCCN5CCOCC5)c4)c3)cc12
InChIInChI=1S/C27H32N6O3/c1-19-25-14-26(30-17-27(25)32-31-19)21-13-24(16-29-15-21)36-18-22(28)11-20-3-2-4-23(12-20)35-10-7-33-5-8-34-9-6-33/h2-4,12-17,22H,5-11,18,28H2,1H3,(H,31,32)/t22-/m0/s1
InChIKeyCEKSYZRSNOXWHP-QFIPXVFZSA-N
XLogP2.99
TPSA111.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-[3-(2-morpholin-4-ylethoxy)phenyl]propan-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-[3-(2-morpholin-4-ylethoxy)phenyl]propan-2-amine?
The IUPAC name of (2S)-1-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-[3-(2-morpholin-4-ylethoxy)phenyl]propan-2-amine (CID 45481745) is (2S)-1-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-[3-(2-morpholin-4-ylethoxy)phenyl]propan-2-amine.
What is the SMILES notation for (2S)-1-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-[3-(2-morpholin-4-ylethoxy)phenyl]propan-2-amine?
The canonical SMILES for (2S)-1-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-[3-(2-morpholin-4-ylethoxy)phenyl]propan-2-amine is Cc1[nH]nc2cnc(-c3cncc(OC[C@@H](N)Cc4cccc(OCCN5CCOCC5)c4)c3)cc12.
What is the InChIKey of (2S)-1-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-[3-(2-morpholin-4-ylethoxy)phenyl]propan-2-amine?
The InChIKey is CEKSYZRSNOXWHP-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H32N6O3/c1-19-25-14-26(30-17-27(25)32-31-19)21-13-24(16-29-15-21)36-18-22(28)11-20-3-2-4-23(12-20)35-10-7-33-5-8-34-9-6-33/h2-4,12-17,22H,5-11,18,28H2,1H3,(H,31,32)/t22-/m0/s1.
What are the key properties of (2S)-1-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-[3-(2-morpholin-4-ylethoxy)phenyl]propan-2-amine?
(2S)-1-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-[3-(2-morpholin-4-ylethoxy)phenyl]propan-2-amine has a molecular weight of 488.59 g/mol, XLogP of 2.99, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-[3-(2-morpholin-4-ylethoxy)phenyl]propan-2-amine is sourced from PubChem (CID 45481745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).