(2S)-N-(2-aminocyclohexyl)-2-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]-N-(2-methoxyethyl)propanamide

C28H38F2N8O3 — CID 118892232

About (2S)-N-(2-aminocyclohexyl)-2-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]-N-(2-methoxyethyl)propanamide

(2S)-N-(2-aminocyclohexyl)-2-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]-N-(2-methoxyethyl)propanamide (PubChem CID 118892232) has the molecular formula C28H38F2N8O3 and a molecular weight of 572.66 g/mol. Its IUPAC name is (2S)-N-(2-aminocyclohexyl)-2-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]-N-(2-methoxyethyl)propanamide.

Molecular Properties

• Compound Name: (2S)-N-(2-aminocyclohexyl)-2-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]-N-(2-methoxyethyl)propanamide
• PubChem CID: 118892232
• Molecular Formula: C28H38F2N8O3
• Molecular Weight: 572.66 g/mol
• Exact Mass: 572.30
• IUPAC Name: (2S)-N-(2-aminocyclohexyl)-2-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]-N-(2-methoxyethyl)propanamide
• SMILES: COCCN(C(=O)[C@H](C)Nc1nc(N2CCOCC2)cc(-n2c(C(F)F)nc3ccccc32)n1)C1CCCCC1N
• InChI: InChI=1S/C28H38F2N8O3/c1-18(27(39)37(13-14-40-2)21-9-5-3-7-19(21)31)32-28-34-23(36-11-15-41-16-12-36)17-24(35-28)38-22-10-6-4-8-20(22)33-26(38)25(29)30/h4,6,8,10,17-19,21,25H,3,5,7,9,11-16,31H2,1-2H3,(H,32,34,35)/t18-,19?,21?/m0/s1
• InChIKey: BBAVWBCELLOSEG-JSOIOWGOSA-N
• XLogP: 3.13
• TPSA: 123.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.66
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-aminocyclohexyl)-2-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]-N-(2-methoxyethyl)propanamide?

The IUPAC name of (2S)-N-(2-aminocyclohexyl)-2-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]-N-(2-methoxyethyl)propanamide (CID 118892232) is (2S)-N-(2-aminocyclohexyl)-2-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]-N-(2-methoxyethyl)propanamide.

What is the SMILES notation for (2S)-N-(2-aminocyclohexyl)-2-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]-N-(2-methoxyethyl)propanamide?

The canonical SMILES for (2S)-N-(2-aminocyclohexyl)-2-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]-N-(2-methoxyethyl)propanamide is COCCN(C(=O)[C@H](C)Nc1nc(N2CCOCC2)cc(-n2c(C(F)F)nc3ccccc32)n1)C1CCCCC1N.

What is the InChIKey of (2S)-N-(2-aminocyclohexyl)-2-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]-N-(2-methoxyethyl)propanamide?

The InChIKey is BBAVWBCELLOSEG-JSOIOWGOSA-N. The full InChI is InChI=1S/C28H38F2N8O3/c1-18(27(39)37(13-14-40-2)21-9-5-3-7-19(21)31)32-28-34-23(36-11-15-41-16-12-36)17-24(35-28)38-22-10-6-4-8-20(22)33-26(38)25(29)30/h4,6,8,10,17-19,21,25H,3,5,7,9,11-16,31H2,1-2H3,(H,32,34,35)/t18-,19?,21?/m0/s1.

What are the key properties of (2S)-N-(2-aminocyclohexyl)-2-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]-N-(2-methoxyethyl)propanamide?

(2S)-N-(2-aminocyclohexyl)-2-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]-N-(2-methoxyethyl)propanamide has a molecular weight of 572.66 g/mol, XLogP of 3.13, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(2-aminocyclohexyl)-2-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]-N-(2-methoxyethyl)propanamide is sourced from PubChem (CID 118892232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).