2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylmorpholin-2-yl]acetic acid

C28H31F2N7O3 — CID 175120001

About 2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylmorpholin-2-yl]acetic acid

2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylmorpholin-2-yl]acetic acid (PubChem CID 175120001) has the molecular formula C28H31F2N7O3 and a molecular weight of 551.60 g/mol. Its IUPAC name is 2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylmorpholin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylmorpholin-2-yl]acetic acid
• PubChem CID: 175120001
• Molecular Formula: C28H31F2N7O3
• Molecular Weight: 551.60 g/mol
• Exact Mass: 551.25
• IUPAC Name: 2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylmorpholin-2-yl]acetic acid
• SMILES: Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCOC(C)(CC(=O)O)C5)cn4)ncc3F)cc2n1C(C)C
• InChI: InChI=1S/C28H31F2N7O3/c1-16(2)37-17(3)33-26-20(29)9-19(10-22(26)37)25-21(30)13-32-27(35-25)34-23-6-5-18(12-31-23)14-36-7-8-40-28(4,15-36)11-24(38)39/h5-6,9-10,12-13,16H,7-8,11,14-15H2,1-4H3,(H,38,39)(H,31,32,34,35)
• InChIKey: XYHQVAZBDVRZPD-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 118.29 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	551.60
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylmorpholin-2-yl]acetic acid?

The IUPAC name of 2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylmorpholin-2-yl]acetic acid (CID 175120001) is 2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylmorpholin-2-yl]acetic acid.

What is the SMILES notation for 2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylmorpholin-2-yl]acetic acid?

The canonical SMILES for 2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylmorpholin-2-yl]acetic acid is Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCOC(C)(CC(=O)O)C5)cn4)ncc3F)cc2n1C(C)C.

What is the InChIKey of 2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylmorpholin-2-yl]acetic acid?

The InChIKey is XYHQVAZBDVRZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N7O3/c1-16(2)37-17(3)33-26-20(29)9-19(10-22(26)37)25-21(30)13-32-27(35-25)34-23-6-5-18(12-31-23)14-36-7-8-40-28(4,15-36)11-24(38)39/h5-6,9-10,12-13,16H,7-8,11,14-15H2,1-4H3,(H,38,39)(H,31,32,34,35).

What are the key properties of 2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylmorpholin-2-yl]acetic acid?

2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylmorpholin-2-yl]acetic acid has a molecular weight of 551.60 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylmorpholin-2-yl]acetic acid is sourced from PubChem (CID 175120001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).