2,6-dichloro-N-[(2R)-2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)-2-[2-(dimethylamino)pyrimidin-5-yl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide

C26H24Cl3N9O2 — CID 121399257

About 2,6-dichloro-N-[(2R)-2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)-2-[2-(dimethylamino)pyrimidin-5-yl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide

2,6-dichloro-N-[(2R)-2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)-2-[2-(dimethylamino)pyrimidin-5-yl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide (PubChem CID 121399257) has the molecular formula C26H24Cl3N9O2 and a molecular weight of 600.90 g/mol. Its IUPAC name is 2,6-dichloro-N-[(2R)-2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)-2-[2-(dimethylamino)pyrimidin-5-yl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide.

Molecular Properties

• Compound Name: 2,6-dichloro-N-[(2R)-2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)-2-[2-(dimethylamino)pyrimidin-5-yl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
• PubChem CID: 121399257
• Molecular Formula: C26H24Cl3N9O2
• Molecular Weight: 600.90 g/mol
• Exact Mass: 599.11
• IUPAC Name: 2,6-dichloro-N-[(2R)-2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)-2-[2-(dimethylamino)pyrimidin-5-yl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
• SMILES: COc1cc2nc([C@@H](CNC(=O)c3c(Cl)cc(-n4cnc(C)n4)cc3Cl)c3cnc(N(C)C)nc3)[nH]c2cc1Cl
• InChI: InChI=1S/C26H24Cl3N9O2/c1-13-33-12-38(36-13)15-5-18(28)23(19(29)6-15)25(39)30-11-16(14-9-31-26(32-10-14)37(2)3)24-34-20-7-17(27)22(40-4)8-21(20)35-24/h5-10,12,16H,11H2,1-4H3,(H,30,39)(H,34,35)/t16-/m0/s1
• InChIKey: GBVRFGJTOXIJSD-INIZCTEOSA-N
• XLogP: 4.84
• TPSA: 126.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.90
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[(2R)-2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)-2-[2-(dimethylamino)pyrimidin-5-yl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?

The IUPAC name of 2,6-dichloro-N-[(2R)-2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)-2-[2-(dimethylamino)pyrimidin-5-yl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide (CID 121399257) is 2,6-dichloro-N-[(2R)-2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)-2-[2-(dimethylamino)pyrimidin-5-yl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide.

What is the SMILES notation for 2,6-dichloro-N-[(2R)-2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)-2-[2-(dimethylamino)pyrimidin-5-yl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?

The canonical SMILES for 2,6-dichloro-N-[(2R)-2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)-2-[2-(dimethylamino)pyrimidin-5-yl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide is COc1cc2nc([C@@H](CNC(=O)c3c(Cl)cc(-n4cnc(C)n4)cc3Cl)c3cnc(N(C)C)nc3)[nH]c2cc1Cl.

What is the InChIKey of 2,6-dichloro-N-[(2R)-2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)-2-[2-(dimethylamino)pyrimidin-5-yl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?

The InChIKey is GBVRFGJTOXIJSD-INIZCTEOSA-N. The full InChI is InChI=1S/C26H24Cl3N9O2/c1-13-33-12-38(36-13)15-5-18(28)23(19(29)6-15)25(39)30-11-16(14-9-31-26(32-10-14)37(2)3)24-34-20-7-17(27)22(40-4)8-21(20)35-24/h5-10,12,16H,11H2,1-4H3,(H,30,39)(H,34,35)/t16-/m0/s1.

What are the key properties of 2,6-dichloro-N-[(2R)-2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)-2-[2-(dimethylamino)pyrimidin-5-yl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?

2,6-dichloro-N-[(2R)-2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)-2-[2-(dimethylamino)pyrimidin-5-yl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide has a molecular weight of 600.90 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dichloro-N-[(2R)-2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)-2-[2-(dimethylamino)pyrimidin-5-yl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 121399257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).