1-[4-[4-amino-6-(3-methylsulfinylpropylamino)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea

C24H24F4N6O3S — CID 90992788

About 1-[4-[4-amino-6-(3-methylsulfinylpropylamino)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea

1-[4-[4-amino-6-(3-methylsulfinylpropylamino)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 90992788) has the molecular formula C24H24F4N6O3S and a molecular weight of 552.55 g/mol. Its IUPAC name is 1-[4-[4-amino-6-(3-methylsulfinylpropylamino)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[4-amino-6-(3-methylsulfinylpropylamino)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea
• PubChem CID: 90992788
• Molecular Formula: C24H24F4N6O3S
• Molecular Weight: 552.55 g/mol
• Exact Mass: 552.16
• IUPAC Name: 1-[4-[4-amino-6-(3-methylsulfinylpropylamino)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea
• SMILES: CS(=O)CCCNc1cc2c(o1)N=CN(c1ccc(N(C(N)=O)c3cc(C(F)(F)F)ccc3F)cc1)C2N
• InChI: InChI=1S/C24H24F4N6O3S/c1-38(36)10-2-9-31-20-12-17-21(29)33(13-32-22(17)37-20)15-4-6-16(7-5-15)34(23(30)35)19-11-14(24(26,27)28)3-8-18(19)25/h3-8,11-13,21,31H,2,9-10,29H2,1H3,(H2,30,35)
• InChIKey: OSRFQXQZDUFSJX-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 130.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.55
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-6-(3-methylsulfinylpropylamino)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[4-[4-amino-6-(3-methylsulfinylpropylamino)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 90992788) is 1-[4-[4-amino-6-(3-methylsulfinylpropylamino)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[4-[4-amino-6-(3-methylsulfinylpropylamino)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[4-[4-amino-6-(3-methylsulfinylpropylamino)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea is CS(=O)CCCNc1cc2c(o1)N=CN(c1ccc(N(C(N)=O)c3cc(C(F)(F)F)ccc3F)cc1)C2N.

What is the InChIKey of 1-[4-[4-amino-6-(3-methylsulfinylpropylamino)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea?

The InChIKey is OSRFQXQZDUFSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F4N6O3S/c1-38(36)10-2-9-31-20-12-17-21(29)33(13-32-22(17)37-20)15-4-6-16(7-5-15)34(23(30)35)19-11-14(24(26,27)28)3-8-18(19)25/h3-8,11-13,21,31H,2,9-10,29H2,1H3,(H2,30,35).

What are the key properties of 1-[4-[4-amino-6-(3-methylsulfinylpropylamino)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea?

1-[4-[4-amino-6-(3-methylsulfinylpropylamino)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 552.55 g/mol, XLogP of 4.97, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-amino-6-(3-methylsulfinylpropylamino)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 90992788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).