2-amino-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide

C23H30N6O2 — CID 58024772

IUPAC2-amino-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1ccccc1N
InChIInChI=1S/C23H30N6O2/c1-3-20-17(13-25-23(30)16-7-5-6-8-19(16)24)21(27-15-9-11-31-12-10-15)18-14-26-29(4-2)22(18)28-20/h5-8,14-15H,3-4,9-13,24H2,1-2H3,(H,25,30)(H,27,28)
InChIKeyVPRHMHDEHSXVQK-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.12
Rot. Bonds7

About 2-amino-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide

2-amino-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide (PubChem CID 58024772) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-amino-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide.

Molecular Properties

Compound Name2-amino-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide
PubChem CID58024772
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC Name2-amino-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1ccccc1N
InChIInChI=1S/C23H30N6O2/c1-3-20-17(13-25-23(30)16-7-5-6-8-19(16)24)21(27-15-9-11-31-12-10-15)18-14-26-29(4-2)22(18)28-20/h5-8,14-15H,3-4,9-13,24H2,1-2H3,(H,25,30)(H,27,28)
InChIKeyVPRHMHDEHSXVQK-UHFFFAOYSA-N
XLogP3.12
TPSA107.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide?
The IUPAC name of 2-amino-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide (CID 58024772) is 2-amino-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide.
What is the SMILES notation for 2-amino-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide?
The canonical SMILES for 2-amino-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1ccccc1N.
What is the InChIKey of 2-amino-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide?
The InChIKey is VPRHMHDEHSXVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2/c1-3-20-17(13-25-23(30)16-7-5-6-8-19(16)24)21(27-15-9-11-31-12-10-15)18-14-26-29(4-2)22(18)28-20/h5-8,14-15H,3-4,9-13,24H2,1-2H3,(H,25,30)(H,27,28).
What are the key properties of 2-amino-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide?
2-amino-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide has a molecular weight of 422.53 g/mol, XLogP of 3.12, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide is sourced from PubChem (CID 58024772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).