5-[(6-chloro-1,1,3,3-tetramethyl-2-benzofuran-5-yl)methyl]-N-[4,6-dimethoxy-2-[3-(methylamino)propylamino]pyrimidin-5-yl]furan-2-carboxamide

C28H36ClN5O5 — CID 20745782

About 5-[(6-chloro-1,1,3,3-tetramethyl-2-benzofuran-5-yl)methyl]-N-[4,6-dimethoxy-2-[3-(methylamino)propylamino]pyrimidin-5-yl]furan-2-carboxamide

5-[(6-chloro-1,1,3,3-tetramethyl-2-benzofuran-5-yl)methyl]-N-[4,6-dimethoxy-2-[3-(methylamino)propylamino]pyrimidin-5-yl]furan-2-carboxamide (PubChem CID 20745782) has the molecular formula C28H36ClN5O5 and a molecular weight of 558.08 g/mol. Its IUPAC name is 5-[(6-chloro-1,1,3,3-tetramethyl-2-benzofuran-5-yl)methyl]-N-[4,6-dimethoxy-2-[3-(methylamino)propylamino]pyrimidin-5-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(6-chloro-1,1,3,3-tetramethyl-2-benzofuran-5-yl)methyl]-N-[4,6-dimethoxy-2-[3-(methylamino)propylamino]pyrimidin-5-yl]furan-2-carboxamide
• PubChem CID: 20745782
• Molecular Formula: C28H36ClN5O5
• Molecular Weight: 558.08 g/mol
• Exact Mass: 557.24
• IUPAC Name: 5-[(6-chloro-1,1,3,3-tetramethyl-2-benzofuran-5-yl)methyl]-N-[4,6-dimethoxy-2-[3-(methylamino)propylamino]pyrimidin-5-yl]furan-2-carboxamide
• SMILES: CNCCCNc1nc(OC)c(NC(=O)c2ccc(Cc3cc4c(cc3Cl)C(C)(C)OC4(C)C)o2)c(OC)n1
• InChI: InChI=1S/C28H36ClN5O5/c1-27(2)18-14-16(20(29)15-19(18)28(3,4)39-27)13-17-9-10-21(38-17)23(35)32-22-24(36-6)33-26(34-25(22)37-7)31-12-8-11-30-5/h9-10,14-15,30H,8,11-13H2,1-7H3,(H,32,35)(H,31,33,34)
• InChIKey: VHIARBYYWGNPMW-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 119.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.08
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(6-chloro-1,1,3,3-tetramethyl-2-benzofuran-5-yl)methyl]-N-[4,6-dimethoxy-2-[3-(methylamino)propylamino]pyrimidin-5-yl]furan-2-carboxamide?

The IUPAC name of 5-[(6-chloro-1,1,3,3-tetramethyl-2-benzofuran-5-yl)methyl]-N-[4,6-dimethoxy-2-[3-(methylamino)propylamino]pyrimidin-5-yl]furan-2-carboxamide (CID 20745782) is 5-[(6-chloro-1,1,3,3-tetramethyl-2-benzofuran-5-yl)methyl]-N-[4,6-dimethoxy-2-[3-(methylamino)propylamino]pyrimidin-5-yl]furan-2-carboxamide.

What is the SMILES notation for 5-[(6-chloro-1,1,3,3-tetramethyl-2-benzofuran-5-yl)methyl]-N-[4,6-dimethoxy-2-[3-(methylamino)propylamino]pyrimidin-5-yl]furan-2-carboxamide?

The canonical SMILES for 5-[(6-chloro-1,1,3,3-tetramethyl-2-benzofuran-5-yl)methyl]-N-[4,6-dimethoxy-2-[3-(methylamino)propylamino]pyrimidin-5-yl]furan-2-carboxamide is CNCCCNc1nc(OC)c(NC(=O)c2ccc(Cc3cc4c(cc3Cl)C(C)(C)OC4(C)C)o2)c(OC)n1.

What is the InChIKey of 5-[(6-chloro-1,1,3,3-tetramethyl-2-benzofuran-5-yl)methyl]-N-[4,6-dimethoxy-2-[3-(methylamino)propylamino]pyrimidin-5-yl]furan-2-carboxamide?

The InChIKey is VHIARBYYWGNPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN5O5/c1-27(2)18-14-16(20(29)15-19(18)28(3,4)39-27)13-17-9-10-21(38-17)23(35)32-22-24(36-6)33-26(34-25(22)37-7)31-12-8-11-30-5/h9-10,14-15,30H,8,11-13H2,1-7H3,(H,32,35)(H,31,33,34).

What are the key properties of 5-[(6-chloro-1,1,3,3-tetramethyl-2-benzofuran-5-yl)methyl]-N-[4,6-dimethoxy-2-[3-(methylamino)propylamino]pyrimidin-5-yl]furan-2-carboxamide?

5-[(6-chloro-1,1,3,3-tetramethyl-2-benzofuran-5-yl)methyl]-N-[4,6-dimethoxy-2-[3-(methylamino)propylamino]pyrimidin-5-yl]furan-2-carboxamide has a molecular weight of 558.08 g/mol, XLogP of 5.11, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(6-chloro-1,1,3,3-tetramethyl-2-benzofuran-5-yl)methyl]-N-[4,6-dimethoxy-2-[3-(methylamino)propylamino]pyrimidin-5-yl]furan-2-carboxamide is sourced from PubChem (CID 20745782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).