4-tert-butyl-N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide

C24H34N6OS — CID 16902268

About 4-tert-butyl-N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide

4-tert-butyl-N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide (PubChem CID 16902268) has the molecular formula C24H34N6OS and a molecular weight of 454.64 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
• PubChem CID: 16902268
• Molecular Formula: C24H34N6OS
• Molecular Weight: 454.64 g/mol
• Exact Mass: 454.25
• IUPAC Name: 4-tert-butyl-N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
• SMILES: CCSc1nc(NCC(C)C)c2cnn(CCNC(=O)c3ccc(C(C)(C)C)cc3)c2n1
• InChI: InChI=1S/C24H34N6OS/c1-7-32-23-28-20(26-14-16(2)3)19-15-27-30(21(19)29-23)13-12-25-22(31)17-8-10-18(11-9-17)24(4,5)6/h8-11,15-16H,7,12-14H2,1-6H3,(H,25,31)(H,26,28,29)
• InChIKey: JKVWQRJNFNGTNM-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 84.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.64
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-tert-butyl-N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide (CID 16902268) is 4-tert-butyl-N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide.

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

The canonical SMILES for 4-tert-butyl-N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide is CCSc1nc(NCC(C)C)c2cnn(CCNC(=O)c3ccc(C(C)(C)C)cc3)c2n1.

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

The InChIKey is JKVWQRJNFNGTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6OS/c1-7-32-23-28-20(26-14-16(2)3)19-15-27-30(21(19)29-23)13-12-25-22(31)17-8-10-18(11-9-17)24(4,5)6/h8-11,15-16H,7,12-14H2,1-6H3,(H,25,31)(H,26,28,29).

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

4-tert-butyl-N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide has a molecular weight of 454.64 g/mol, XLogP of 4.73, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide is sourced from PubChem (CID 16902268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).