6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine

C28H26N8O4S — CID 137376656

About 6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine

6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine (PubChem CID 137376656) has the molecular formula C28H26N8O4S and a molecular weight of 570.64 g/mol. Its IUPAC name is 6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine.

Molecular Properties

• Compound Name: 6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine
• PubChem CID: 137376656
• Molecular Formula: C28H26N8O4S
• Molecular Weight: 570.64 g/mol
• Exact Mass: 570.18
• IUPAC Name: 6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine
• SMILES: Cc1cc(Nc2ncnc3ccc(-c4ccc(CNCCS(C)(=O)=O)o4)cc23)ccc1Oc1cc2nncn2cn1
• InChI: InChI=1S/C28H26N8O4S/c1-18-11-20(4-7-24(18)40-27-13-26-35-33-17-36(26)16-32-27)34-28-22-12-19(3-6-23(22)30-15-31-28)25-8-5-21(39-25)14-29-9-10-41(2,37)38/h3-8,11-13,15-17,29H,9-10,14H2,1-2H3,(H,30,31,34)
• InChIKey: PRBXIOTYOWSZQI-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 149.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.64
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine?

The IUPAC name of 6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine (CID 137376656) is 6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine.

What is the SMILES notation for 6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine?

The canonical SMILES for 6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine is Cc1cc(Nc2ncnc3ccc(-c4ccc(CNCCS(C)(=O)=O)o4)cc23)ccc1Oc1cc2nncn2cn1.

What is the InChIKey of 6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine?

The InChIKey is PRBXIOTYOWSZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N8O4S/c1-18-11-20(4-7-24(18)40-27-13-26-35-33-17-36(26)16-32-27)34-28-22-12-19(3-6-23(22)30-15-31-28)25-8-5-21(39-25)14-29-9-10-41(2,37)38/h3-8,11-13,15-17,29H,9-10,14H2,1-2H3,(H,30,31,34).

What are the key properties of 6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine?

6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine has a molecular weight of 570.64 g/mol, XLogP of 4.31, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine is sourced from PubChem (CID 137376656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).