[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(3-methoxyazetidin-1-yl)methanone

C25H27F2N7O2 — CID 145006707

About [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(3-methoxyazetidin-1-yl)methanone

[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(3-methoxyazetidin-1-yl)methanone (PubChem CID 145006707) has the molecular formula C25H27F2N7O2 and a molecular weight of 495.53 g/mol. Its IUPAC name is [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(3-methoxyazetidin-1-yl)methanone.

Molecular Properties

• Compound Name: [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(3-methoxyazetidin-1-yl)methanone
• PubChem CID: 145006707
• Molecular Formula: C25H27F2N7O2
• Molecular Weight: 495.53 g/mol
• Exact Mass: 495.22
• IUPAC Name: [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(3-methoxyazetidin-1-yl)methanone
• SMILES: COC1CN(C(=O)c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)N(C(C)C)C(C)N5)n3)nc2)C1
• InChI: InChI=1S/C25H27F2N7O2/c1-13(2)34-14(3)30-23-18(26)7-16(8-20(23)34)22-19(27)10-29-25(32-22)31-21-6-5-15(9-28-21)24(35)33-11-17(12-33)36-4/h5-10,13-14,17,30H,11-12H2,1-4H3,(H,28,29,31,32)
• InChIKey: PCGOSTHVAQLGTC-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 95.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.53
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(3-methoxyazetidin-1-yl)methanone?

The IUPAC name of [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(3-methoxyazetidin-1-yl)methanone (CID 145006707) is [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(3-methoxyazetidin-1-yl)methanone.

What is the SMILES notation for [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(3-methoxyazetidin-1-yl)methanone?

The canonical SMILES for [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(3-methoxyazetidin-1-yl)methanone is COC1CN(C(=O)c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)N(C(C)C)C(C)N5)n3)nc2)C1.

What is the InChIKey of [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(3-methoxyazetidin-1-yl)methanone?

The InChIKey is PCGOSTHVAQLGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N7O2/c1-13(2)34-14(3)30-23-18(26)7-16(8-20(23)34)22-19(27)10-29-25(32-22)31-21-6-5-15(9-28-21)24(35)33-11-17(12-33)36-4/h5-10,13-14,17,30H,11-12H2,1-4H3,(H,28,29,31,32).

What are the key properties of [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(3-methoxyazetidin-1-yl)methanone?

[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(3-methoxyazetidin-1-yl)methanone has a molecular weight of 495.53 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(3-methoxyazetidin-1-yl)methanone is sourced from PubChem (CID 145006707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).