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

C27H32N6O2 — CID 45481746

IUPAC(2S)-1-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-[3-(piperidin-4-ylmethoxy)phenyl]propan-2-amine
SMILESCc1[nH]nc2cnc(-c3cncc(OC[C@@H](N)Cc4cccc(OCC5CCNCC5)c4)c3)cc12
InChIInChI=1S/C27H32N6O2/c1-18-25-12-26(31-15-27(25)33-32-18)21-11-24(14-30-13-21)35-17-22(28)9-20-3-2-4-23(10-20)34-16-19-5-7-29-8-6-19/h2-4,10-15,19,22,29H,5-9,16-17,28H2,1H3,(H,32,33)/t22-/m0/s1
InChIKeyLZQPXZCXKSEHPG-QFIPXVFZSA-N
MW472.59 g/mol
LogP3.66
Rot. Bonds9

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

(2S)-1-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-[3-(piperidin-4-ylmethoxy)phenyl]propan-2-amine (PubChem CID 45481746) has the molecular formula C27H32N6O2 and a molecular weight of 472.59 g/mol. Its IUPAC name is (2S)-1-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-[3-(piperidin-4-ylmethoxy)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-(piperidin-4-ylmethoxy)phenyl]propan-2-amine
PubChem CID45481746
Molecular FormulaC27H32N6O2
Molecular Weight472.59 g/mol
Exact Mass472.26
IUPAC Name(2S)-1-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-[3-(piperidin-4-ylmethoxy)phenyl]propan-2-amine
SMILESCc1[nH]nc2cnc(-c3cncc(OC[C@@H](N)Cc4cccc(OCC5CCNCC5)c4)c3)cc12
InChIInChI=1S/C27H32N6O2/c1-18-25-12-26(31-15-27(25)33-32-18)21-11-24(14-30-13-21)35-17-22(28)9-20-3-2-4-23(10-20)34-16-19-5-7-29-8-6-19/h2-4,10-15,19,22,29H,5-9,16-17,28H2,1H3,(H,32,33)/t22-/m0/s1
InChIKeyLZQPXZCXKSEHPG-QFIPXVFZSA-N
XLogP3.66
TPSA110.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-(piperidin-4-ylmethoxy)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-(piperidin-4-ylmethoxy)phenyl]propan-2-amine (CID 45481746) is (2S)-1-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-[3-(piperidin-4-ylmethoxy)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-(piperidin-4-ylmethoxy)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-(piperidin-4-ylmethoxy)phenyl]propan-2-amine is Cc1[nH]nc2cnc(-c3cncc(OC[C@@H](N)Cc4cccc(OCC5CCNCC5)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-(piperidin-4-ylmethoxy)phenyl]propan-2-amine?
The InChIKey is LZQPXZCXKSEHPG-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H32N6O2/c1-18-25-12-26(31-15-27(25)33-32-18)21-11-24(14-30-13-21)35-17-22(28)9-20-3-2-4-23(10-20)34-16-19-5-7-29-8-6-19/h2-4,10-15,19,22,29H,5-9,16-17,28H2,1H3,(H,32,33)/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-(piperidin-4-ylmethoxy)phenyl]propan-2-amine?
(2S)-1-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-[3-(piperidin-4-ylmethoxy)phenyl]propan-2-amine has a molecular weight of 472.59 g/mol, XLogP of 3.66, 9 rotatable bonds, 3 hydrogen bond donors, and 7 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-(piperidin-4-ylmethoxy)phenyl]propan-2-amine is sourced from PubChem (CID 45481746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).