2-[4-[5-amino-2-(1-benzofuran-2-yl)-9-chloro-[1,2,4]triazolo[1,5-c]quinazolin-7-yl]furan-2-yl]-9-chloro-7-[5-[9-chloro-5-(dimethylamino)-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-1H-pyrrol-3-yl]-N-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

C46H29Cl3N16O2 — CID 146612138

About 2-[4-[5-amino-2-(1-benzofuran-2-yl)-9-chloro-[1,2,4]triazolo[1,5-c]quinazolin-7-yl]furan-2-yl]-9-chloro-7-[5-[9-chloro-5-(dimethylamino)-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-1H-pyrrol-3-yl]-N-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

2-[4-[5-amino-2-(1-benzofuran-2-yl)-9-chloro-[1,2,4]triazolo[1,5-c]quinazolin-7-yl]furan-2-yl]-9-chloro-7-[5-[9-chloro-5-(dimethylamino)-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-1H-pyrrol-3-yl]-N-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (PubChem CID 146612138) has the molecular formula C46H29Cl3N16O2 and a molecular weight of 944.21 g/mol. Its IUPAC name is 2-[4-[5-amino-2-(1-benzofuran-2-yl)-9-chloro-[1,2,4]triazolo[1,5-c]quinazolin-7-yl]furan-2-yl]-9-chloro-7-[5-[9-chloro-5-(dimethylamino)-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-1H-pyrrol-3-yl]-N-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.

Molecular Properties

• Compound Name: 2-[4-[5-amino-2-(1-benzofuran-2-yl)-9-chloro-[1,2,4]triazolo[1,5-c]quinazolin-7-yl]furan-2-yl]-9-chloro-7-[5-[9-chloro-5-(dimethylamino)-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-1H-pyrrol-3-yl]-N-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
• PubChem CID: 146612138
• Molecular Formula: C46H29Cl3N16O2
• Molecular Weight: 944.21 g/mol
• Exact Mass: 942.17
• IUPAC Name: 2-[4-[5-amino-2-(1-benzofuran-2-yl)-9-chloro-[1,2,4]triazolo[1,5-c]quinazolin-7-yl]furan-2-yl]-9-chloro-7-[5-[9-chloro-5-(dimethylamino)-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-1H-pyrrol-3-yl]-N-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
• SMILES: CNc1nc2c(-c3c[nH]c(-c4nc5c6cc(Cl)ccc6nc(N(C)C)n5n4)c3)cc(Cl)cc2c2nc(-c3cc(-c4cc(Cl)cc5c4nc(N)n4nc(-c6cc7ccccc7o6)nc54)co3)nn12
• InChI: InChI=1S/C46H29Cl3N16O2/c1-51-45-55-37-26(21-10-32(52-18-21)38-56-41-28-13-23(47)8-9-31(28)53-46(62(2)3)65(41)59-38)14-24(48)17-30(37)43-57-39(61-64(43)45)34-12-22(19-66-34)27-15-25(49)16-29-36(27)54-44(50)63-42(29)58-40(60-63)35-11-20-6-4-5-7-33(20)67-35/h4-19,52H,1-3H3,(H2,50,54)(H,51,55)
• InChIKey: KKCOJWMIXDCMLM-UHFFFAOYSA-N
• XLogP: 10.11
• TPSA: 212.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	944.21
LogP ≤ 5	10.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-amino-2-(1-benzofuran-2-yl)-9-chloro-[1,2,4]triazolo[1,5-c]quinazolin-7-yl]furan-2-yl]-9-chloro-7-[5-[9-chloro-5-(dimethylamino)-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-1H-pyrrol-3-yl]-N-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?

The IUPAC name of 2-[4-[5-amino-2-(1-benzofuran-2-yl)-9-chloro-[1,2,4]triazolo[1,5-c]quinazolin-7-yl]furan-2-yl]-9-chloro-7-[5-[9-chloro-5-(dimethylamino)-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-1H-pyrrol-3-yl]-N-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (CID 146612138) is 2-[4-[5-amino-2-(1-benzofuran-2-yl)-9-chloro-[1,2,4]triazolo[1,5-c]quinazolin-7-yl]furan-2-yl]-9-chloro-7-[5-[9-chloro-5-(dimethylamino)-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-1H-pyrrol-3-yl]-N-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.

What is the SMILES notation for 2-[4-[5-amino-2-(1-benzofuran-2-yl)-9-chloro-[1,2,4]triazolo[1,5-c]quinazolin-7-yl]furan-2-yl]-9-chloro-7-[5-[9-chloro-5-(dimethylamino)-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-1H-pyrrol-3-yl]-N-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?

The canonical SMILES for 2-[4-[5-amino-2-(1-benzofuran-2-yl)-9-chloro-[1,2,4]triazolo[1,5-c]quinazolin-7-yl]furan-2-yl]-9-chloro-7-[5-[9-chloro-5-(dimethylamino)-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-1H-pyrrol-3-yl]-N-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is CNc1nc2c(-c3c[nH]c(-c4nc5c6cc(Cl)ccc6nc(N(C)C)n5n4)c3)cc(Cl)cc2c2nc(-c3cc(-c4cc(Cl)cc5c4nc(N)n4nc(-c6cc7ccccc7o6)nc54)co3)nn12.

What is the InChIKey of 2-[4-[5-amino-2-(1-benzofuran-2-yl)-9-chloro-[1,2,4]triazolo[1,5-c]quinazolin-7-yl]furan-2-yl]-9-chloro-7-[5-[9-chloro-5-(dimethylamino)-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-1H-pyrrol-3-yl]-N-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?

The InChIKey is KKCOJWMIXDCMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29Cl3N16O2/c1-51-45-55-37-26(21-10-32(52-18-21)38-56-41-28-13-23(47)8-9-31(28)53-46(62(2)3)65(41)59-38)14-24(48)17-30(37)43-57-39(61-64(43)45)34-12-22(19-66-34)27-15-25(49)16-29-36(27)54-44(50)63-42(29)58-40(60-63)35-11-20-6-4-5-7-33(20)67-35/h4-19,52H,1-3H3,(H2,50,54)(H,51,55).

What are the key properties of 2-[4-[5-amino-2-(1-benzofuran-2-yl)-9-chloro-[1,2,4]triazolo[1,5-c]quinazolin-7-yl]furan-2-yl]-9-chloro-7-[5-[9-chloro-5-(dimethylamino)-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-1H-pyrrol-3-yl]-N-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?

2-[4-[5-amino-2-(1-benzofuran-2-yl)-9-chloro-[1,2,4]triazolo[1,5-c]quinazolin-7-yl]furan-2-yl]-9-chloro-7-[5-[9-chloro-5-(dimethylamino)-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-1H-pyrrol-3-yl]-N-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine has a molecular weight of 944.21 g/mol, XLogP of 10.11, 7 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-amino-2-(1-benzofuran-2-yl)-9-chloro-[1,2,4]triazolo[1,5-c]quinazolin-7-yl]furan-2-yl]-9-chloro-7-[5-[9-chloro-5-(dimethylamino)-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-1H-pyrrol-3-yl]-N-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is sourced from PubChem (CID 146612138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).