2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]acetic acid

C27H30F2N8O2 — CID 155229376

About 2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-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]piperazin-1-yl]acetic acid (PubChem CID 155229376) has the molecular formula C27H30F2N8O2 and a molecular weight of 536.59 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]piperazin-1-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]piperazin-1-yl]acetic acid
• PubChem CID: 155229376
• Molecular Formula: C27H30F2N8O2
• Molecular Weight: 536.59 g/mol
• Exact Mass: 536.25
• 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]piperazin-1-yl]acetic acid
• SMILES: Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(CC(=O)O)CC5)cn4)ncc3F)cc2n1C(C)C
• InChI: InChI=1S/C27H30F2N8O2/c1-16(2)37-17(3)32-26-20(28)10-19(11-22(26)37)25-21(29)13-31-27(34-25)33-23-5-4-18(12-30-23)14-35-6-8-36(9-7-35)15-24(38)39/h4-5,10-13,16H,6-9,14-15H2,1-3H3,(H,38,39)(H,30,31,33,34)
• InChIKey: QTEBGWSJAFHSMQ-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 112.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.59
LogP ≤ 5	4.00
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]piperazin-1-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]piperazin-1-yl]acetic acid (CID 155229376) is 2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-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]piperazin-1-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]piperazin-1-yl]acetic acid is Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(CC(=O)O)CC5)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]piperazin-1-yl]acetic acid?

The InChIKey is QTEBGWSJAFHSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N8O2/c1-16(2)37-17(3)32-26-20(28)10-19(11-22(26)37)25-21(29)13-31-27(34-25)33-23-5-4-18(12-30-23)14-35-6-8-36(9-7-35)15-24(38)39/h4-5,10-13,16H,6-9,14-15H2,1-3H3,(H,38,39)(H,30,31,33,34).

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]piperazin-1-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]piperazin-1-yl]acetic acid has a molecular weight of 536.59 g/mol, XLogP of 4.00, 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]piperazin-1-yl]acetic acid is sourced from PubChem (CID 155229376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).