4-chloro-2-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylamino]-N,N-dimethylbenzamide;5-chloro-2-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylamino]-N,N-dimethylbenzamide

C50H54Cl2N12O8 — CID 87845045

About 4-chloro-2-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylamino]-N,N-dimethylbenzamide;5-chloro-2-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylamino]-N,N-dimethylbenzamide

4-chloro-2-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylamino]-N,N-dimethylbenzamide;5-chloro-2-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylamino]-N,N-dimethylbenzamide (PubChem CID 87845045) has the molecular formula C50H54Cl2N12O8 and a molecular weight of 1021.96 g/mol. Its IUPAC name is 4-chloro-2-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylamino]-N,N-dimethylbenzamide;5-chloro-2-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylamino]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 4-chloro-2-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylamino]-N,N-dimethylbenzamide;5-chloro-2-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylamino]-N,N-dimethylbenzamide
• PubChem CID: 87845045
• Molecular Formula: C50H54Cl2N12O8
• Molecular Weight: 1021.96 g/mol
• Exact Mass: 1020.36
• IUPAC Name: 4-chloro-2-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylamino]-N,N-dimethylbenzamide;5-chloro-2-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylamino]-N,N-dimethylbenzamide
• SMILES: COc1cc(Cc2cnc(N)nc2N)c2cc(CNc3cc(Cl)ccc3C(=O)N(C)C)oc2c1OC.COc1cc(Cc2cnc(N)nc2N)c2cc(CNc3ccc(Cl)cc3C(=O)N(C)C)oc2c1OC
• InChI: InChI=1S/2C25H27ClN6O4/c1-32(2)24(33)18-9-15(26)5-6-19(18)29-12-16-10-17-13(7-14-11-30-25(28)31-23(14)27)8-20(34-3)22(35-4)21(17)36-16;1-32(2)24(33)17-6-5-15(26)9-19(17)29-12-16-10-18-13(7-14-11-30-25(28)31-23(14)27)8-20(34-3)22(35-4)21(18)36-16/h2*5-6,8-11,29H,7,12H2,1-4H3,(H4,27,28,30,31)
• InChIKey: SOHIAPICIYKJHY-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 283.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1021.96
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylamino]-N,N-dimethylbenzamide;5-chloro-2-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylamino]-N,N-dimethylbenzamide?

The IUPAC name of 4-chloro-2-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylamino]-N,N-dimethylbenzamide;5-chloro-2-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylamino]-N,N-dimethylbenzamide (CID 87845045) is 4-chloro-2-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylamino]-N,N-dimethylbenzamide;5-chloro-2-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylamino]-N,N-dimethylbenzamide.

What is the SMILES notation for 4-chloro-2-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylamino]-N,N-dimethylbenzamide;5-chloro-2-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylamino]-N,N-dimethylbenzamide?

The canonical SMILES for 4-chloro-2-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylamino]-N,N-dimethylbenzamide;5-chloro-2-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylamino]-N,N-dimethylbenzamide is COc1cc(Cc2cnc(N)nc2N)c2cc(CNc3cc(Cl)ccc3C(=O)N(C)C)oc2c1OC.COc1cc(Cc2cnc(N)nc2N)c2cc(CNc3ccc(Cl)cc3C(=O)N(C)C)oc2c1OC.

What is the InChIKey of 4-chloro-2-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylamino]-N,N-dimethylbenzamide;5-chloro-2-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylamino]-N,N-dimethylbenzamide?

The InChIKey is SOHIAPICIYKJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H27ClN6O4/c1-32(2)24(33)18-9-15(26)5-6-19(18)29-12-16-10-17-13(7-14-11-30-25(28)31-23(14)27)8-20(34-3)22(35-4)21(17)36-16;1-32(2)24(33)17-6-5-15(26)9-19(17)29-12-16-10-18-13(7-14-11-30-25(28)31-23(14)27)8-20(34-3)22(35-4)21(18)36-16/h2*5-6,8-11,29H,7,12H2,1-4H3,(H4,27,28,30,31).

What are the key properties of 4-chloro-2-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylamino]-N,N-dimethylbenzamide;5-chloro-2-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylamino]-N,N-dimethylbenzamide?

4-chloro-2-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylamino]-N,N-dimethylbenzamide;5-chloro-2-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylamino]-N,N-dimethylbenzamide has a molecular weight of 1021.96 g/mol, XLogP of 7.93, 16 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylamino]-N,N-dimethylbenzamide;5-chloro-2-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylamino]-N,N-dimethylbenzamide is sourced from PubChem (CID 87845045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).