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

C23H26N6O2 — CID 45481734

IUPAC(2S)-1-[3-(2-aminoethoxy)phenyl]-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine
SMILESCc1[nH]nc2cnc(-c3cncc(OC[C@@H](N)Cc4cccc(OCCN)c4)c3)cc12
InChIInChI=1S/C23H26N6O2/c1-15-21-10-22(27-13-23(21)29-28-15)17-9-20(12-26-11-17)31-14-18(25)7-16-3-2-4-19(8-16)30-6-5-24/h2-4,8-13,18H,5-7,14,24-25H2,1H3,(H,28,29)/t18-/m0/s1
InChIKeyVPBJFHMKMPCMNL-SFHVURJKSA-N
MW418.50 g/mol
LogP2.61
Rot. Bonds9

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

(2S)-1-[3-(2-aminoethoxy)phenyl]-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine (PubChem CID 45481734) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is (2S)-1-[3-(2-aminoethoxy)phenyl]-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine.

Molecular Properties

Compound Name(2S)-1-[3-(2-aminoethoxy)phenyl]-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine
PubChem CID45481734
Molecular FormulaC23H26N6O2
Molecular Weight418.50 g/mol
Exact Mass418.21
IUPAC Name(2S)-1-[3-(2-aminoethoxy)phenyl]-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine
SMILESCc1[nH]nc2cnc(-c3cncc(OC[C@@H](N)Cc4cccc(OCCN)c4)c3)cc12
InChIInChI=1S/C23H26N6O2/c1-15-21-10-22(27-13-23(21)29-28-15)17-9-20(12-26-11-17)31-14-18(25)7-16-3-2-4-19(8-16)30-6-5-24/h2-4,8-13,18H,5-7,14,24-25H2,1H3,(H,28,29)/t18-/m0/s1
InChIKeyVPBJFHMKMPCMNL-SFHVURJKSA-N
XLogP2.61
TPSA124.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-(2-aminoethoxy)phenyl]-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine?
The IUPAC name of (2S)-1-[3-(2-aminoethoxy)phenyl]-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine (CID 45481734) is (2S)-1-[3-(2-aminoethoxy)phenyl]-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine.
What is the SMILES notation for (2S)-1-[3-(2-aminoethoxy)phenyl]-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine?
The canonical SMILES for (2S)-1-[3-(2-aminoethoxy)phenyl]-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine is Cc1[nH]nc2cnc(-c3cncc(OC[C@@H](N)Cc4cccc(OCCN)c4)c3)cc12.
What is the InChIKey of (2S)-1-[3-(2-aminoethoxy)phenyl]-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine?
The InChIKey is VPBJFHMKMPCMNL-SFHVURJKSA-N. The full InChI is InChI=1S/C23H26N6O2/c1-15-21-10-22(27-13-23(21)29-28-15)17-9-20(12-26-11-17)31-14-18(25)7-16-3-2-4-19(8-16)30-6-5-24/h2-4,8-13,18H,5-7,14,24-25H2,1H3,(H,28,29)/t18-/m0/s1.
What are the key properties of (2S)-1-[3-(2-aminoethoxy)phenyl]-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine?
(2S)-1-[3-(2-aminoethoxy)phenyl]-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine has a molecular weight of 418.50 g/mol, XLogP of 2.61, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-(2-aminoethoxy)phenyl]-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine is sourced from PubChem (CID 45481734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).