3-[(2S)-4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]morpholin-2-yl]propanoic acid

C28H29F2N7O4 — CID 118860108

About 3-[(2S)-4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]morpholin-2-yl]propanoic acid

3-[(2S)-4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]morpholin-2-yl]propanoic acid (PubChem CID 118860108) has the molecular formula C28H29F2N7O4 and a molecular weight of 565.58 g/mol. Its IUPAC name is 3-[(2S)-4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]morpholin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2S)-4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]morpholin-2-yl]propanoic acid
• PubChem CID: 118860108
• Molecular Formula: C28H29F2N7O4
• Molecular Weight: 565.58 g/mol
• Exact Mass: 565.22
• IUPAC Name: 3-[(2S)-4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]morpholin-2-yl]propanoic acid
• SMILES: Cc1nc2c(F)cc(-c3nc(Nc4ccc(C(=O)N5CCO[C@@H](CCC(=O)O)C5)cn4)ncc3F)cc2n1C(C)C
• InChI: InChI=1S/C28H29F2N7O4/c1-15(2)37-16(3)33-26-20(29)10-18(11-22(26)37)25-21(30)13-32-28(35-25)34-23-6-4-17(12-31-23)27(40)36-8-9-41-19(14-36)5-7-24(38)39/h4,6,10-13,15,19H,5,7-9,14H2,1-3H3,(H,38,39)(H,31,32,34,35)/t19-/m0/s1
• InChIKey: NYHJGSCHUACPCT-IBGZPJMESA-N
• XLogP: 4.51
• TPSA: 135.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.58
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]morpholin-2-yl]propanoic acid?

The IUPAC name of 3-[(2S)-4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]morpholin-2-yl]propanoic acid (CID 118860108) is 3-[(2S)-4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]morpholin-2-yl]propanoic acid.

What is the SMILES notation for 3-[(2S)-4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]morpholin-2-yl]propanoic acid?

The canonical SMILES for 3-[(2S)-4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]morpholin-2-yl]propanoic acid is Cc1nc2c(F)cc(-c3nc(Nc4ccc(C(=O)N5CCO[C@@H](CCC(=O)O)C5)cn4)ncc3F)cc2n1C(C)C.

What is the InChIKey of 3-[(2S)-4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]morpholin-2-yl]propanoic acid?

The InChIKey is NYHJGSCHUACPCT-IBGZPJMESA-N. The full InChI is InChI=1S/C28H29F2N7O4/c1-15(2)37-16(3)33-26-20(29)10-18(11-22(26)37)25-21(30)13-32-28(35-25)34-23-6-4-17(12-31-23)27(40)36-8-9-41-19(14-36)5-7-24(38)39/h4,6,10-13,15,19H,5,7-9,14H2,1-3H3,(H,38,39)(H,31,32,34,35)/t19-/m0/s1.

What are the key properties of 3-[(2S)-4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]morpholin-2-yl]propanoic acid?

3-[(2S)-4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]morpholin-2-yl]propanoic acid has a molecular weight of 565.58 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]morpholin-2-yl]propanoic acid is sourced from PubChem (CID 118860108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).