4-(1-aminoethyl)-3-[4-(hydroxymethyl)phenyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide

C22H21N5O2 — CID 16665360

IUPAC4-(1-aminoethyl)-3-[4-(hydroxymethyl)phenyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
SMILESCC(N)c1ccc(C(=O)Nc2ccnc3[nH]ncc23)cc1-c1ccc(CO)cc1
InChIInChI=1S/C22H21N5O2/c1-13(23)17-7-6-16(10-18(17)15-4-2-14(12-28)3-5-15)22(29)26-20-8-9-24-21-19(20)11-25-27-21/h2-11,13,28H,12,23H2,1H3,(H2,24,25,26,27,29)
InChIKeyGHBMFUMDKHJTFU-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.39
Rot. Bonds5

About 4-(1-aminoethyl)-3-[4-(hydroxymethyl)phenyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide

4-(1-aminoethyl)-3-[4-(hydroxymethyl)phenyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide (PubChem CID 16665360) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 4-(1-aminoethyl)-3-[4-(hydroxymethyl)phenyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide.

Molecular Properties

Compound Name4-(1-aminoethyl)-3-[4-(hydroxymethyl)phenyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
PubChem CID16665360
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name4-(1-aminoethyl)-3-[4-(hydroxymethyl)phenyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
SMILESCC(N)c1ccc(C(=O)Nc2ccnc3[nH]ncc23)cc1-c1ccc(CO)cc1
InChIInChI=1S/C22H21N5O2/c1-13(23)17-7-6-16(10-18(17)15-4-2-14(12-28)3-5-15)22(29)26-20-8-9-24-21-19(20)11-25-27-21/h2-11,13,28H,12,23H2,1H3,(H2,24,25,26,27,29)
InChIKeyGHBMFUMDKHJTFU-UHFFFAOYSA-N
XLogP3.39
TPSA116.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1-aminoethyl)-3-[4-(hydroxymethyl)phenyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide?
The IUPAC name of 4-(1-aminoethyl)-3-[4-(hydroxymethyl)phenyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide (CID 16665360) is 4-(1-aminoethyl)-3-[4-(hydroxymethyl)phenyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide.
What is the SMILES notation for 4-(1-aminoethyl)-3-[4-(hydroxymethyl)phenyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide?
The canonical SMILES for 4-(1-aminoethyl)-3-[4-(hydroxymethyl)phenyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide is CC(N)c1ccc(C(=O)Nc2ccnc3[nH]ncc23)cc1-c1ccc(CO)cc1.
What is the InChIKey of 4-(1-aminoethyl)-3-[4-(hydroxymethyl)phenyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide?
The InChIKey is GHBMFUMDKHJTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-13(23)17-7-6-16(10-18(17)15-4-2-14(12-28)3-5-15)22(29)26-20-8-9-24-21-19(20)11-25-27-21/h2-11,13,28H,12,23H2,1H3,(H2,24,25,26,27,29).
What are the key properties of 4-(1-aminoethyl)-3-[4-(hydroxymethyl)phenyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide?
4-(1-aminoethyl)-3-[4-(hydroxymethyl)phenyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide has a molecular weight of 387.44 g/mol, XLogP of 3.39, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-aminoethyl)-3-[4-(hydroxymethyl)phenyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide is sourced from PubChem (CID 16665360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).