5-oxo-1-phenyl-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]pyrrolidine-3-carboxamide

C24H31N7O2S — CID 16904424

About 5-oxo-1-phenyl-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]pyrrolidine-3-carboxamide

5-oxo-1-phenyl-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]pyrrolidine-3-carboxamide (PubChem CID 16904424) has the molecular formula C24H31N7O2S and a molecular weight of 481.63 g/mol. Its IUPAC name is 5-oxo-1-phenyl-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 5-oxo-1-phenyl-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]pyrrolidine-3-carboxamide
• PubChem CID: 16904424
• Molecular Formula: C24H31N7O2S
• Molecular Weight: 481.63 g/mol
• Exact Mass: 481.23
• IUPAC Name: 5-oxo-1-phenyl-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]pyrrolidine-3-carboxamide
• SMILES: CCCNc1nc(SC(C)C)nc2c1cnn2CCNC(=O)C1CC(=O)N(c2ccccc2)C1
• InChI: InChI=1S/C24H31N7O2S/c1-4-10-25-21-19-14-27-31(22(19)29-24(28-21)34-16(2)3)12-11-26-23(33)17-13-20(32)30(15-17)18-8-6-5-7-9-18/h5-9,14,16-17H,4,10-13,15H2,1-3H3,(H,26,33)(H,25,28,29)
• InChIKey: WYAWPSYUOUIVLS-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 105.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.63
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-oxo-1-phenyl-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]pyrrolidine-3-carboxamide?

The IUPAC name of 5-oxo-1-phenyl-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]pyrrolidine-3-carboxamide (CID 16904424) is 5-oxo-1-phenyl-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]pyrrolidine-3-carboxamide.

What is the SMILES notation for 5-oxo-1-phenyl-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]pyrrolidine-3-carboxamide?

The canonical SMILES for 5-oxo-1-phenyl-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]pyrrolidine-3-carboxamide is CCCNc1nc(SC(C)C)nc2c1cnn2CCNC(=O)C1CC(=O)N(c2ccccc2)C1.

What is the InChIKey of 5-oxo-1-phenyl-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]pyrrolidine-3-carboxamide?

The InChIKey is WYAWPSYUOUIVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O2S/c1-4-10-25-21-19-14-27-31(22(19)29-24(28-21)34-16(2)3)12-11-26-23(33)17-13-20(32)30(15-17)18-8-6-5-7-9-18/h5-9,14,16-17H,4,10-13,15H2,1-3H3,(H,26,33)(H,25,28,29).

What are the key properties of 5-oxo-1-phenyl-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]pyrrolidine-3-carboxamide?

5-oxo-1-phenyl-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]pyrrolidine-3-carboxamide has a molecular weight of 481.63 g/mol, XLogP of 3.32, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-oxo-1-phenyl-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 16904424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).