ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[6-(methylamino)-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-(methylamino)-3-pyridinyl]-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[2-(morpholin-4-ylmethyl)pyrimidin-5-yl]-1H-benzimidazol-2-yl]urea

C66H64F3N21O5 — CID 160628527

About ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[6-(methylamino)-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-(methylamino)-3-pyridinyl]-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[2-(morpholin-4-ylmethyl)pyrimidin-5-yl]-1H-benzimidazol-2-yl]urea

ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[6-(methylamino)-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-(methylamino)-3-pyridinyl]-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[2-(morpholin-4-ylmethyl)pyrimidin-5-yl]-1H-benzimidazol-2-yl]urea (PubChem CID 160628527) has the molecular formula C66H64F3N21O5 and a molecular weight of 1288.37 g/mol. Its IUPAC name is ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[6-(methylamino)-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-(methylamino)-3-pyridinyl]-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[2-(morpholin-4-ylmethyl)pyrimidin-5-yl]-1H-benzimidazol-2-yl]urea.

Molecular Properties

• Compound Name: ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[6-(methylamino)-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-(methylamino)-3-pyridinyl]-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[2-(morpholin-4-ylmethyl)pyrimidin-5-yl]-1H-benzimidazol-2-yl]urea
• PubChem CID: 160628527
• Molecular Formula: C66H64F3N21O5
• Molecular Weight: 1288.37 g/mol
• Exact Mass: 1287.54
• IUPAC Name: ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[6-(methylamino)-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-(methylamino)-3-pyridinyl]-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[2-(morpholin-4-ylmethyl)pyrimidin-5-yl]-1H-benzimidazol-2-yl]urea
• SMILES: CCNC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3ccc(NC)nc3)cc2[nH]1.CCNC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3cnc(CN4CCOCC4)nc3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3ccc(NC)nc3)cc2[nH]1
• InChI: InChI=1S/C24H25FN8O2.C21H20FN7O.C21H19FN6O2/c1-2-26-24(34)32-23-30-19-11-15(10-17(22(19)31-23)21-18(25)4-3-5-27-21)16-12-28-20(29-13-16)14-33-6-8-35-9-7-33;1-3-24-21(30)29-20-27-16-10-13(12-6-7-17(23-2)26-11-12)9-14(19(16)28-20)18-15(22)5-4-8-25-18;1-3-30-21(29)28-20-26-16-10-13(12-6-7-17(23-2)25-11-12)9-14(19(16)27-20)18-15(22)5-4-8-24-18/h3-5,10-13H,2,6-9,14H2,1H3,(H3,26,30,31,32,34);4-11H,3H2,1-2H3,(H,23,26)(H3,24,27,28,29,30);4-11H,3H2,1-2H3,(H,23,25)(H2,26,27,28,29)
• InChIKey: RHPUIYWKUFURGP-UHFFFAOYSA-N
• XLogP: 11.64
• TPSA: 333.39 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1288.37
LogP ≤ 5	11.64
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[6-(methylamino)-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-(methylamino)-3-pyridinyl]-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[2-(morpholin-4-ylmethyl)pyrimidin-5-yl]-1H-benzimidazol-2-yl]urea?

The IUPAC name of ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[6-(methylamino)-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-(methylamino)-3-pyridinyl]-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[2-(morpholin-4-ylmethyl)pyrimidin-5-yl]-1H-benzimidazol-2-yl]urea (CID 160628527) is ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[6-(methylamino)-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-(methylamino)-3-pyridinyl]-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[2-(morpholin-4-ylmethyl)pyrimidin-5-yl]-1H-benzimidazol-2-yl]urea.

What is the SMILES notation for ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[6-(methylamino)-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-(methylamino)-3-pyridinyl]-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[2-(morpholin-4-ylmethyl)pyrimidin-5-yl]-1H-benzimidazol-2-yl]urea?

The canonical SMILES for ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[6-(methylamino)-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-(methylamino)-3-pyridinyl]-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[2-(morpholin-4-ylmethyl)pyrimidin-5-yl]-1H-benzimidazol-2-yl]urea is CCNC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3ccc(NC)nc3)cc2[nH]1.CCNC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3cnc(CN4CCOCC4)nc3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3ccc(NC)nc3)cc2[nH]1.

What is the InChIKey of ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[6-(methylamino)-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-(methylamino)-3-pyridinyl]-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[2-(morpholin-4-ylmethyl)pyrimidin-5-yl]-1H-benzimidazol-2-yl]urea?

The InChIKey is RHPUIYWKUFURGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN8O2.C21H20FN7O.C21H19FN6O2/c1-2-26-24(34)32-23-30-19-11-15(10-17(22(19)31-23)21-18(25)4-3-5-27-21)16-12-28-20(29-13-16)14-33-6-8-35-9-7-33;1-3-24-21(30)29-20-27-16-10-13(12-6-7-17(23-2)26-11-12)9-14(19(16)28-20)18-15(22)5-4-8-25-18;1-3-30-21(29)28-20-26-16-10-13(12-6-7-17(23-2)25-11-12)9-14(19(16)27-20)18-15(22)5-4-8-24-18/h3-5,10-13H,2,6-9,14H2,1H3,(H3,26,30,31,32,34);4-11H,3H2,1-2H3,(H,23,26)(H3,24,27,28,29,30);4-11H,3H2,1-2H3,(H,23,25)(H2,26,27,28,29).

What are the key properties of ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[6-(methylamino)-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-(methylamino)-3-pyridinyl]-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[2-(morpholin-4-ylmethyl)pyrimidin-5-yl]-1H-benzimidazol-2-yl]urea?

ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[6-(methylamino)-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-(methylamino)-3-pyridinyl]-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[2-(morpholin-4-ylmethyl)pyrimidin-5-yl]-1H-benzimidazol-2-yl]urea has a molecular weight of 1288.37 g/mol, XLogP of 11.64, 16 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[6-(methylamino)-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-(methylamino)-3-pyridinyl]-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[2-(morpholin-4-ylmethyl)pyrimidin-5-yl]-1H-benzimidazol-2-yl]urea is sourced from PubChem (CID 160628527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).