6-amino-2-[4-butyl-3-[4-[(1-methylpyrrolidin-2-yl)methoxy]-6-[7-oxo-6-(oxolan-3-yl)pyrazolo[3,4-c]pyridin-2-yl]pyrimidin-2-yl]-1,2-oxazol-5-yl]-3-propylbenzonitrile

C37H43N9O4 — CID 178044627

About 6-amino-2-[4-butyl-3-[4-[(1-methylpyrrolidin-2-yl)methoxy]-6-[7-oxo-6-(oxolan-3-yl)pyrazolo[3,4-c]pyridin-2-yl]pyrimidin-2-yl]-1,2-oxazol-5-yl]-3-propylbenzonitrile

6-amino-2-[4-butyl-3-[4-[(1-methylpyrrolidin-2-yl)methoxy]-6-[7-oxo-6-(oxolan-3-yl)pyrazolo[3,4-c]pyridin-2-yl]pyrimidin-2-yl]-1,2-oxazol-5-yl]-3-propylbenzonitrile (PubChem CID 178044627) has the molecular formula C37H43N9O4 and a molecular weight of 677.81 g/mol. Its IUPAC name is 6-amino-2-[4-butyl-3-[4-[(1-methylpyrrolidin-2-yl)methoxy]-6-[7-oxo-6-(oxolan-3-yl)pyrazolo[3,4-c]pyridin-2-yl]pyrimidin-2-yl]-1,2-oxazol-5-yl]-3-propylbenzonitrile.

Molecular Properties

• Compound Name: 6-amino-2-[4-butyl-3-[4-[(1-methylpyrrolidin-2-yl)methoxy]-6-[7-oxo-6-(oxolan-3-yl)pyrazolo[3,4-c]pyridin-2-yl]pyrimidin-2-yl]-1,2-oxazol-5-yl]-3-propylbenzonitrile
• PubChem CID: 178044627
• Molecular Formula: C37H43N9O4
• Molecular Weight: 677.81 g/mol
• Exact Mass: 677.34
• IUPAC Name: 6-amino-2-[4-butyl-3-[4-[(1-methylpyrrolidin-2-yl)methoxy]-6-[7-oxo-6-(oxolan-3-yl)pyrazolo[3,4-c]pyridin-2-yl]pyrimidin-2-yl]-1,2-oxazol-5-yl]-3-propylbenzonitrile
• SMILES: CCCCc1c(-c2nc(OCC3CCCN3C)cc(-n3cc4ccn(C5CCOC5)c(=O)c4n3)n2)noc1-c1c(CCC)ccc(N)c1C#N
• InChI: InChI=1S/C37H43N9O4/c1-4-6-10-27-34(43-50-35(27)32-23(8-5-2)11-12-29(39)28(32)19-38)36-40-30(18-31(41-36)49-22-25-9-7-15-44(25)3)46-20-24-13-16-45(26-14-17-48-21-26)37(47)33(24)42-46/h11-13,16,18,20,25-26H,4-10,14-15,17,21-22,39H2,1-3H3
• InChIKey: CEQXMBQZSXQNCK-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 163.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	677.81
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[4-butyl-3-[4-[(1-methylpyrrolidin-2-yl)methoxy]-6-[7-oxo-6-(oxolan-3-yl)pyrazolo[3,4-c]pyridin-2-yl]pyrimidin-2-yl]-1,2-oxazol-5-yl]-3-propylbenzonitrile?

The IUPAC name of 6-amino-2-[4-butyl-3-[4-[(1-methylpyrrolidin-2-yl)methoxy]-6-[7-oxo-6-(oxolan-3-yl)pyrazolo[3,4-c]pyridin-2-yl]pyrimidin-2-yl]-1,2-oxazol-5-yl]-3-propylbenzonitrile (CID 178044627) is 6-amino-2-[4-butyl-3-[4-[(1-methylpyrrolidin-2-yl)methoxy]-6-[7-oxo-6-(oxolan-3-yl)pyrazolo[3,4-c]pyridin-2-yl]pyrimidin-2-yl]-1,2-oxazol-5-yl]-3-propylbenzonitrile.

What is the SMILES notation for 6-amino-2-[4-butyl-3-[4-[(1-methylpyrrolidin-2-yl)methoxy]-6-[7-oxo-6-(oxolan-3-yl)pyrazolo[3,4-c]pyridin-2-yl]pyrimidin-2-yl]-1,2-oxazol-5-yl]-3-propylbenzonitrile?

The canonical SMILES for 6-amino-2-[4-butyl-3-[4-[(1-methylpyrrolidin-2-yl)methoxy]-6-[7-oxo-6-(oxolan-3-yl)pyrazolo[3,4-c]pyridin-2-yl]pyrimidin-2-yl]-1,2-oxazol-5-yl]-3-propylbenzonitrile is CCCCc1c(-c2nc(OCC3CCCN3C)cc(-n3cc4ccn(C5CCOC5)c(=O)c4n3)n2)noc1-c1c(CCC)ccc(N)c1C#N.

What is the InChIKey of 6-amino-2-[4-butyl-3-[4-[(1-methylpyrrolidin-2-yl)methoxy]-6-[7-oxo-6-(oxolan-3-yl)pyrazolo[3,4-c]pyridin-2-yl]pyrimidin-2-yl]-1,2-oxazol-5-yl]-3-propylbenzonitrile?

The InChIKey is CEQXMBQZSXQNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N9O4/c1-4-6-10-27-34(43-50-35(27)32-23(8-5-2)11-12-29(39)28(32)19-38)36-40-30(18-31(41-36)49-22-25-9-7-15-44(25)3)46-20-24-13-16-45(26-14-17-48-21-26)37(47)33(24)42-46/h11-13,16,18,20,25-26H,4-10,14-15,17,21-22,39H2,1-3H3.

What are the key properties of 6-amino-2-[4-butyl-3-[4-[(1-methylpyrrolidin-2-yl)methoxy]-6-[7-oxo-6-(oxolan-3-yl)pyrazolo[3,4-c]pyridin-2-yl]pyrimidin-2-yl]-1,2-oxazol-5-yl]-3-propylbenzonitrile?

6-amino-2-[4-butyl-3-[4-[(1-methylpyrrolidin-2-yl)methoxy]-6-[7-oxo-6-(oxolan-3-yl)pyrazolo[3,4-c]pyridin-2-yl]pyrimidin-2-yl]-1,2-oxazol-5-yl]-3-propylbenzonitrile has a molecular weight of 677.81 g/mol, XLogP of 5.48, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[4-butyl-3-[4-[(1-methylpyrrolidin-2-yl)methoxy]-6-[7-oxo-6-(oxolan-3-yl)pyrazolo[3,4-c]pyridin-2-yl]pyrimidin-2-yl]-1,2-oxazol-5-yl]-3-propylbenzonitrile is sourced from PubChem (CID 178044627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).