1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[[3-(3-formylphenyl)-4-methylphenyl]methyl]urea

C32H38N6O3 — CID 87526051

About 1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[[3-(3-formylphenyl)-4-methylphenyl]methyl]urea

1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[[3-(3-formylphenyl)-4-methylphenyl]methyl]urea (PubChem CID 87526051) has the molecular formula C32H38N6O3 and a molecular weight of 554.70 g/mol. Its IUPAC name is 1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[[3-(3-formylphenyl)-4-methylphenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[[3-(3-formylphenyl)-4-methylphenyl]methyl]urea
• PubChem CID: 87526051
• Molecular Formula: C32H38N6O3
• Molecular Weight: 554.70 g/mol
• Exact Mass: 554.30
• IUPAC Name: 1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[[3-(3-formylphenyl)-4-methylphenyl]methyl]urea
• SMILES: CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)NCc1ccc(C)c(-c2cccc(C=O)c2)c1
• InChI: InChI=1S/C32H38N6O3/c1-4-29-27(30(36-25-11-13-41-14-12-25)28-19-35-38(5-2)31(28)37-29)18-34-32(40)33-17-22-10-9-21(3)26(16-22)24-8-6-7-23(15-24)20-39/h6-10,15-16,19-20,25H,4-5,11-14,17-18H2,1-3H3,(H,36,37)(H2,33,34,40)
• InChIKey: GAINCIDAXQQGPH-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 110.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.70
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[[3-(3-formylphenyl)-4-methylphenyl]methyl]urea?

The IUPAC name of 1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[[3-(3-formylphenyl)-4-methylphenyl]methyl]urea (CID 87526051) is 1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[[3-(3-formylphenyl)-4-methylphenyl]methyl]urea.

What is the SMILES notation for 1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[[3-(3-formylphenyl)-4-methylphenyl]methyl]urea?

The canonical SMILES for 1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[[3-(3-formylphenyl)-4-methylphenyl]methyl]urea is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)NCc1ccc(C)c(-c2cccc(C=O)c2)c1.

What is the InChIKey of 1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[[3-(3-formylphenyl)-4-methylphenyl]methyl]urea?

The InChIKey is GAINCIDAXQQGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O3/c1-4-29-27(30(36-25-11-13-41-14-12-25)28-19-35-38(5-2)31(28)37-29)18-34-32(40)33-17-22-10-9-21(3)26(16-22)24-8-6-7-23(15-24)20-39/h6-10,15-16,19-20,25H,4-5,11-14,17-18H2,1-3H3,(H,36,37)(H2,33,34,40).

What are the key properties of 1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[[3-(3-formylphenyl)-4-methylphenyl]methyl]urea?

1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[[3-(3-formylphenyl)-4-methylphenyl]methyl]urea has a molecular weight of 554.70 g/mol, XLogP of 5.39, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[[3-(3-formylphenyl)-4-methylphenyl]methyl]urea is sourced from PubChem (CID 87526051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).