2-(aminomethyl)-7-[(1R)-1-[(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-2-methyl-3H-1-benzofuran-5-carbonitrile

C20H20N6O2 — CID 155324370

IUPAC2-(aminomethyl)-7-[(1R)-1-[(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-2-methyl-3H-1-benzofuran-5-carbonitrile
SMILESC[C@@H](Nc1ccn2ncc(C=O)c2n1)c1cc(C#N)cc2c1OC(C)(CN)C2
InChIInChI=1S/C20H20N6O2/c1-12(24-17-3-4-26-19(25-17)15(10-27)9-23-26)16-6-13(8-21)5-14-7-20(2,11-22)28-18(14)16/h3-6,9-10,12H,7,11,22H2,1-2H3,(H,24,25)/t12-,20?/m1/s1
InChIKeyGKSVWTJQEMWCPL-ZRIYNBNISA-N
MW376.42 g/mol
LogP2.24
Rot. Bonds5

About 2-(aminomethyl)-7-[(1R)-1-[(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-2-methyl-3H-1-benzofuran-5-carbonitrile

2-(aminomethyl)-7-[(1R)-1-[(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-2-methyl-3H-1-benzofuran-5-carbonitrile (PubChem CID 155324370) has the molecular formula C20H20N6O2 and a molecular weight of 376.42 g/mol. Its IUPAC name is 2-(aminomethyl)-7-[(1R)-1-[(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-2-methyl-3H-1-benzofuran-5-carbonitrile.

Molecular Properties

Compound Name2-(aminomethyl)-7-[(1R)-1-[(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-2-methyl-3H-1-benzofuran-5-carbonitrile
PubChem CID155324370
Molecular FormulaC20H20N6O2
Molecular Weight376.42 g/mol
Exact Mass376.16
IUPAC Name2-(aminomethyl)-7-[(1R)-1-[(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-2-methyl-3H-1-benzofuran-5-carbonitrile
SMILESC[C@@H](Nc1ccn2ncc(C=O)c2n1)c1cc(C#N)cc2c1OC(C)(CN)C2
InChIInChI=1S/C20H20N6O2/c1-12(24-17-3-4-26-19(25-17)15(10-27)9-23-26)16-6-13(8-21)5-14-7-20(2,11-22)28-18(14)16/h3-6,9-10,12H,7,11,22H2,1-2H3,(H,24,25)/t12-,20?/m1/s1
InChIKeyGKSVWTJQEMWCPL-ZRIYNBNISA-N
XLogP2.24
TPSA118.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-7-[(1R)-1-[(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-2-methyl-3H-1-benzofuran-5-carbonitrile?
The IUPAC name of 2-(aminomethyl)-7-[(1R)-1-[(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-2-methyl-3H-1-benzofuran-5-carbonitrile (CID 155324370) is 2-(aminomethyl)-7-[(1R)-1-[(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-2-methyl-3H-1-benzofuran-5-carbonitrile.
What is the SMILES notation for 2-(aminomethyl)-7-[(1R)-1-[(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-2-methyl-3H-1-benzofuran-5-carbonitrile?
The canonical SMILES for 2-(aminomethyl)-7-[(1R)-1-[(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-2-methyl-3H-1-benzofuran-5-carbonitrile is C[C@@H](Nc1ccn2ncc(C=O)c2n1)c1cc(C#N)cc2c1OC(C)(CN)C2.
What is the InChIKey of 2-(aminomethyl)-7-[(1R)-1-[(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-2-methyl-3H-1-benzofuran-5-carbonitrile?
The InChIKey is GKSVWTJQEMWCPL-ZRIYNBNISA-N. The full InChI is InChI=1S/C20H20N6O2/c1-12(24-17-3-4-26-19(25-17)15(10-27)9-23-26)16-6-13(8-21)5-14-7-20(2,11-22)28-18(14)16/h3-6,9-10,12H,7,11,22H2,1-2H3,(H,24,25)/t12-,20?/m1/s1.
What are the key properties of 2-(aminomethyl)-7-[(1R)-1-[(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-2-methyl-3H-1-benzofuran-5-carbonitrile?
2-(aminomethyl)-7-[(1R)-1-[(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-2-methyl-3H-1-benzofuran-5-carbonitrile has a molecular weight of 376.42 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-7-[(1R)-1-[(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-2-methyl-3H-1-benzofuran-5-carbonitrile is sourced from PubChem (CID 155324370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).