5-chloro-3-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methyl]-N,N-dimethyl-1H-indole-2-carboxamide

C27H27ClN6O4 — CID 11226413

About 5-chloro-3-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methyl]-N,N-dimethyl-1H-indole-2-carboxamide

5-chloro-3-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methyl]-N,N-dimethyl-1H-indole-2-carboxamide (PubChem CID 11226413) has the molecular formula C27H27ClN6O4 and a molecular weight of 535.00 g/mol. Its IUPAC name is 5-chloro-3-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methyl]-N,N-dimethyl-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-3-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methyl]-N,N-dimethyl-1H-indole-2-carboxamide
• PubChem CID: 11226413
• Molecular Formula: C27H27ClN6O4
• Molecular Weight: 535.00 g/mol
• Exact Mass: 534.18
• IUPAC Name: 5-chloro-3-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methyl]-N,N-dimethyl-1H-indole-2-carboxamide
• SMILES: COc1cc(Cc2cnc(N)nc2N)c2cc(Cc3c(C(=O)N(C)C)[nH]c4ccc(Cl)cc34)oc2c1OC
• InChI: InChI=1S/C27H27ClN6O4/c1-34(2)26(35)22-19(18-9-15(28)5-6-20(18)32-22)11-16-10-17-13(7-14-12-31-27(30)33-25(14)29)8-21(36-3)24(37-4)23(17)38-16/h5-6,8-10,12,32H,7,11H2,1-4H3,(H4,29,30,31,33)
• InChIKey: ASSNCSVJAZEMQG-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 145.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.00
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methyl]-N,N-dimethyl-1H-indole-2-carboxamide?

The IUPAC name of 5-chloro-3-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methyl]-N,N-dimethyl-1H-indole-2-carboxamide (CID 11226413) is 5-chloro-3-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methyl]-N,N-dimethyl-1H-indole-2-carboxamide.

What is the SMILES notation for 5-chloro-3-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methyl]-N,N-dimethyl-1H-indole-2-carboxamide?

The canonical SMILES for 5-chloro-3-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methyl]-N,N-dimethyl-1H-indole-2-carboxamide is COc1cc(Cc2cnc(N)nc2N)c2cc(Cc3c(C(=O)N(C)C)[nH]c4ccc(Cl)cc34)oc2c1OC.

What is the InChIKey of 5-chloro-3-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methyl]-N,N-dimethyl-1H-indole-2-carboxamide?

The InChIKey is ASSNCSVJAZEMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN6O4/c1-34(2)26(35)22-19(18-9-15(28)5-6-20(18)32-22)11-16-10-17-13(7-14-12-31-27(30)33-25(14)29)8-21(36-3)24(37-4)23(17)38-16/h5-6,8-10,12,32H,7,11H2,1-4H3,(H4,29,30,31,33).

What are the key properties of 5-chloro-3-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methyl]-N,N-dimethyl-1H-indole-2-carboxamide?

5-chloro-3-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methyl]-N,N-dimethyl-1H-indole-2-carboxamide has a molecular weight of 535.00 g/mol, XLogP of 4.42, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methyl]-N,N-dimethyl-1H-indole-2-carboxamide is sourced from PubChem (CID 11226413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).