5-[4-[dihydroxy(propan-2-yl)-λ4-sulfanyl]phenyl]-3-[3-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine

C24H26FN5O3S — CID 59471613

About 5-[4-[dihydroxy(propan-2-yl)-λ4-sulfanyl]phenyl]-3-[3-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine

5-[4-[dihydroxy(propan-2-yl)-λ4-sulfanyl]phenyl]-3-[3-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine (PubChem CID 59471613) has the molecular formula C24H26FN5O3S and a molecular weight of 483.57 g/mol. Its IUPAC name is 5-[4-[dihydroxy(propan-2-yl)-λ4-sulfanyl]phenyl]-3-[3-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine.

Molecular Properties

• Compound Name: 5-[4-[dihydroxy(propan-2-yl)-λ4-sulfanyl]phenyl]-3-[3-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine
• PubChem CID: 59471613
• Molecular Formula: C24H26FN5O3S
• Molecular Weight: 483.57 g/mol
• Exact Mass: 483.17
• IUPAC Name: 5-[4-[dihydroxy(propan-2-yl)-λ4-sulfanyl]phenyl]-3-[3-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine
• SMILES: CNCc1ccc(-c2cc(-c3nc(-c4ccc(S(O)(O)C(C)C)cc4)cnc3N)on2)c(F)c1
• InChI: InChI=1S/C24H26FN5O3S/c1-14(2)34(31,32)17-7-5-16(6-8-17)21-13-28-24(26)23(29-21)22-11-20(30-33-22)18-9-4-15(12-27-3)10-19(18)25/h4-11,13-14,27,31-32H,12H2,1-3H3,(H2,26,28)
• InChIKey: KMUFWXWRBJTRGN-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 130.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.57
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[4-[dihydroxy(propan-2-yl)-λ4-sulfanyl]phenyl]-3-[3-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine?

The IUPAC name of 5-[4-[dihydroxy(propan-2-yl)-λ4-sulfanyl]phenyl]-3-[3-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine (CID 59471613) is 5-[4-[dihydroxy(propan-2-yl)-λ4-sulfanyl]phenyl]-3-[3-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine.

What is the SMILES notation for 5-[4-[dihydroxy(propan-2-yl)-λ4-sulfanyl]phenyl]-3-[3-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine?

The canonical SMILES for 5-[4-[dihydroxy(propan-2-yl)-λ4-sulfanyl]phenyl]-3-[3-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine is CNCc1ccc(-c2cc(-c3nc(-c4ccc(S(O)(O)C(C)C)cc4)cnc3N)on2)c(F)c1.

What is the InChIKey of 5-[4-[dihydroxy(propan-2-yl)-λ4-sulfanyl]phenyl]-3-[3-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine?

The InChIKey is KMUFWXWRBJTRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O3S/c1-14(2)34(31,32)17-7-5-16(6-8-17)21-13-28-24(26)23(29-21)22-11-20(30-33-22)18-9-4-15(12-27-3)10-19(18)25/h4-11,13-14,27,31-32H,12H2,1-3H3,(H2,26,28).

What are the key properties of 5-[4-[dihydroxy(propan-2-yl)-λ4-sulfanyl]phenyl]-3-[3-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine?

5-[4-[dihydroxy(propan-2-yl)-λ4-sulfanyl]phenyl]-3-[3-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine has a molecular weight of 483.57 g/mol, XLogP of 5.42, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[dihydroxy(propan-2-yl)-λ4-sulfanyl]phenyl]-3-[3-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine is sourced from PubChem (CID 59471613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).