N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,3,4,5-tetrafluoro-6-methylsulfanylbenzamide

C27H20F4N6O2S — CID 169100084

About N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,3,4,5-tetrafluoro-6-methylsulfanylbenzamide

N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,3,4,5-tetrafluoro-6-methylsulfanylbenzamide (PubChem CID 169100084) has the molecular formula C27H20F4N6O2S and a molecular weight of 568.56 g/mol. Its IUPAC name is N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,3,4,5-tetrafluoro-6-methylsulfanylbenzamide.

Molecular Properties

• Compound Name: N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,3,4,5-tetrafluoro-6-methylsulfanylbenzamide
• PubChem CID: 169100084
• Molecular Formula: C27H20F4N6O2S
• Molecular Weight: 568.56 g/mol
• Exact Mass: 568.13
• IUPAC Name: N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,3,4,5-tetrafluoro-6-methylsulfanylbenzamide
• SMILES: CSc1c(F)c(F)c(F)c(F)c1C(=O)NCCn1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21
• InChI: InChI=1S/C27H20F4N6O2S/c1-40-24-17(19(28)20(29)21(30)22(24)31)27(38)33-11-12-37-26-18(25(32)34-13-35-26)23(36-37)14-7-9-16(10-8-14)39-15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3,(H,33,38)(H2,32,34,35)
• InChIKey: YZZGQKGNZWUUTG-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 107.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.56
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,3,4,5-tetrafluoro-6-methylsulfanylbenzamide?

The IUPAC name of N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,3,4,5-tetrafluoro-6-methylsulfanylbenzamide (CID 169100084) is N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,3,4,5-tetrafluoro-6-methylsulfanylbenzamide.

What is the SMILES notation for N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,3,4,5-tetrafluoro-6-methylsulfanylbenzamide?

The canonical SMILES for N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,3,4,5-tetrafluoro-6-methylsulfanylbenzamide is CSc1c(F)c(F)c(F)c(F)c1C(=O)NCCn1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21.

What is the InChIKey of N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,3,4,5-tetrafluoro-6-methylsulfanylbenzamide?

The InChIKey is YZZGQKGNZWUUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F4N6O2S/c1-40-24-17(19(28)20(29)21(30)22(24)31)27(38)33-11-12-37-26-18(25(32)34-13-35-26)23(36-37)14-7-9-16(10-8-14)39-15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3,(H,33,38)(H2,32,34,35).

What are the key properties of N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,3,4,5-tetrafluoro-6-methylsulfanylbenzamide?

N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,3,4,5-tetrafluoro-6-methylsulfanylbenzamide has a molecular weight of 568.56 g/mol, XLogP of 5.58, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,3,4,5-tetrafluoro-6-methylsulfanylbenzamide is sourced from PubChem (CID 169100084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).