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

C16H14N6O — CID 54159456

IUPAC4-[(1R)-1-aminoethyl]-3-cyano-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
SMILESC[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ncc23)cc1C#N
InChIInChI=1S/C16H14N6O/c1-9(18)12-3-2-10(6-11(12)7-17)16(23)21-14-4-5-19-15-13(14)8-20-22-15/h2-6,8-9H,18H2,1H3,(H2,19,20,21,22,23)/t9-/m1/s1
InChIKeyONKGUNDXZYEWKP-SECBINFHSA-N
MW306.33 g/mol
LogP2.10
Rot. Bonds3

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

4-[(1R)-1-aminoethyl]-3-cyano-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide (PubChem CID 54159456) has the molecular formula C16H14N6O and a molecular weight of 306.33 g/mol. Its IUPAC name is 4-[(1R)-1-aminoethyl]-3-cyano-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide.

Molecular Properties

Compound Name4-[(1R)-1-aminoethyl]-3-cyano-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
PubChem CID54159456
Molecular FormulaC16H14N6O
Molecular Weight306.33 g/mol
Exact Mass306.12
IUPAC Name4-[(1R)-1-aminoethyl]-3-cyano-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
SMILESC[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ncc23)cc1C#N
InChIInChI=1S/C16H14N6O/c1-9(18)12-3-2-10(6-11(12)7-17)16(23)21-14-4-5-19-15-13(14)8-20-22-15/h2-6,8-9H,18H2,1H3,(H2,19,20,21,22,23)/t9-/m1/s1
InChIKeyONKGUNDXZYEWKP-SECBINFHSA-N
XLogP2.10
TPSA120.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-aminoethyl]-3-cyano-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide?
The IUPAC name of 4-[(1R)-1-aminoethyl]-3-cyano-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide (CID 54159456) is 4-[(1R)-1-aminoethyl]-3-cyano-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide.
What is the SMILES notation for 4-[(1R)-1-aminoethyl]-3-cyano-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide?
The canonical SMILES for 4-[(1R)-1-aminoethyl]-3-cyano-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide is C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ncc23)cc1C#N.
What is the InChIKey of 4-[(1R)-1-aminoethyl]-3-cyano-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide?
The InChIKey is ONKGUNDXZYEWKP-SECBINFHSA-N. The full InChI is InChI=1S/C16H14N6O/c1-9(18)12-3-2-10(6-11(12)7-17)16(23)21-14-4-5-19-15-13(14)8-20-22-15/h2-6,8-9H,18H2,1H3,(H2,19,20,21,22,23)/t9-/m1/s1.
What are the key properties of 4-[(1R)-1-aminoethyl]-3-cyano-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide?
4-[(1R)-1-aminoethyl]-3-cyano-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide has a molecular weight of 306.33 g/mol, XLogP of 2.10, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-aminoethyl]-3-cyano-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide is sourced from PubChem (CID 54159456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).