N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-fluorobenzamide

C19H23FN6OS — CID 16902138

About N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-fluorobenzamide

N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-fluorobenzamide (PubChem CID 16902138) has the molecular formula C19H23FN6OS and a molecular weight of 402.50 g/mol. Its IUPAC name is N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-fluorobenzamide.

Molecular Properties

• Compound Name: N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-fluorobenzamide
• PubChem CID: 16902138
• Molecular Formula: C19H23FN6OS
• Molecular Weight: 402.50 g/mol
• Exact Mass: 402.16
• IUPAC Name: N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-fluorobenzamide
• SMILES: CCSc1nc(NC(C)C)c2cnn(CCNC(=O)c3cccc(F)c3)c2n1
• InChI: InChI=1S/C19H23FN6OS/c1-4-28-19-24-16(23-12(2)3)15-11-22-26(17(15)25-19)9-8-21-18(27)13-6-5-7-14(20)10-13/h5-7,10-12H,4,8-9H2,1-3H3,(H,21,27)(H,23,24,25)
• InChIKey: ORLPYARGNXTTIR-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 84.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.50
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-fluorobenzamide?

The IUPAC name of N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-fluorobenzamide (CID 16902138) is N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-fluorobenzamide.

What is the SMILES notation for N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-fluorobenzamide?

The canonical SMILES for N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-fluorobenzamide is CCSc1nc(NC(C)C)c2cnn(CCNC(=O)c3cccc(F)c3)c2n1.

What is the InChIKey of N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-fluorobenzamide?

The InChIKey is ORLPYARGNXTTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN6OS/c1-4-28-19-24-16(23-12(2)3)15-11-22-26(17(15)25-19)9-8-21-18(27)13-6-5-7-14(20)10-13/h5-7,10-12H,4,8-9H2,1-3H3,(H,21,27)(H,23,24,25).

What are the key properties of N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-fluorobenzamide?

N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-fluorobenzamide has a molecular weight of 402.50 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-fluorobenzamide is sourced from PubChem (CID 16902138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).