4-butyl-N-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclohexane-1-carboxamide

C23H38N6OS — CID 16901951

About 4-butyl-N-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclohexane-1-carboxamide

4-butyl-N-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclohexane-1-carboxamide (PubChem CID 16901951) has the molecular formula C23H38N6OS and a molecular weight of 446.67 g/mol. Its IUPAC name is 4-butyl-N-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-butyl-N-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclohexane-1-carboxamide
• PubChem CID: 16901951
• Molecular Formula: C23H38N6OS
• Molecular Weight: 446.67 g/mol
• Exact Mass: 446.28
• IUPAC Name: 4-butyl-N-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclohexane-1-carboxamide
• SMILES: CCCCC1CCC(C(=O)NCCn2ncc3c(NCCC)nc(SCC)nc32)CC1
• InChI: InChI=1S/C23H38N6OS/c1-4-7-8-17-9-11-18(12-10-17)22(30)25-14-15-29-21-19(16-26-29)20(24-13-5-2)27-23(28-21)31-6-3/h16-18H,4-15H2,1-3H3,(H,25,30)(H,24,27,28)
• InChIKey: SGTVKFFHQHVKQO-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 84.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.67
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclohexane-1-carboxamide?

The IUPAC name of 4-butyl-N-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclohexane-1-carboxamide (CID 16901951) is 4-butyl-N-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclohexane-1-carboxamide.

What is the SMILES notation for 4-butyl-N-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclohexane-1-carboxamide?

The canonical SMILES for 4-butyl-N-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclohexane-1-carboxamide is CCCCC1CCC(C(=O)NCCn2ncc3c(NCCC)nc(SCC)nc32)CC1.

What is the InChIKey of 4-butyl-N-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclohexane-1-carboxamide?

The InChIKey is SGTVKFFHQHVKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N6OS/c1-4-7-8-17-9-11-18(12-10-17)22(30)25-14-15-29-21-19(16-26-29)20(24-13-5-2)27-23(28-21)31-6-3/h16-18H,4-15H2,1-3H3,(H,25,30)(H,24,27,28).

What are the key properties of 4-butyl-N-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclohexane-1-carboxamide?

4-butyl-N-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclohexane-1-carboxamide has a molecular weight of 446.67 g/mol, XLogP of 4.87, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butyl-N-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 16901951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).