3-[2-[4-[2-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine

C27H30FN9O2S — CID 146468415

About 3-[2-[4-[2-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine

3-[2-[4-[2-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine (PubChem CID 146468415) has the molecular formula C27H30FN9O2S and a molecular weight of 563.66 g/mol. Its IUPAC name is 3-[2-[4-[2-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine.

Molecular Properties

• Compound Name: 3-[2-[4-[2-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine
• PubChem CID: 146468415
• Molecular Formula: C27H30FN9O2S
• Molecular Weight: 563.66 g/mol
• Exact Mass: 563.22
• IUPAC Name: 3-[2-[4-[2-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine
• SMILES: Nc1nc2c(ncn2CCN2CCN(c3ccc(N4CCS(=O)CC4)cc3F)CC2)c2cc(-c3ccco3)nn12
• InChI: InChI=1S/C27H30FN9O2S/c28-20-16-19(34-11-14-40(38)15-12-34)3-4-22(20)35-8-5-33(6-9-35)7-10-36-18-30-25-23-17-21(24-2-1-13-39-24)32-37(23)27(29)31-26(25)36/h1-4,13,16-18H,5-12,14-15H2,(H2,29,31)
• InChIKey: MPBZCDFRCHJIHU-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 113.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.66
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[2-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine?

The IUPAC name of 3-[2-[4-[2-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine (CID 146468415) is 3-[2-[4-[2-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine.

What is the SMILES notation for 3-[2-[4-[2-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine?

The canonical SMILES for 3-[2-[4-[2-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine is Nc1nc2c(ncn2CCN2CCN(c3ccc(N4CCS(=O)CC4)cc3F)CC2)c2cc(-c3ccco3)nn12.

What is the InChIKey of 3-[2-[4-[2-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine?

The InChIKey is MPBZCDFRCHJIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN9O2S/c28-20-16-19(34-11-14-40(38)15-12-34)3-4-22(20)35-8-5-33(6-9-35)7-10-36-18-30-25-23-17-21(24-2-1-13-39-24)32-37(23)27(29)31-26(25)36/h1-4,13,16-18H,5-12,14-15H2,(H2,29,31).

What are the key properties of 3-[2-[4-[2-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine?

3-[2-[4-[2-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine has a molecular weight of 563.66 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[2-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine is sourced from PubChem (CID 146468415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).