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

C27H28F4N8O — CID 118860111

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

[4-(2,2-difluoroethyl)piperazin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone (PubChem CID 118860111) has the molecular formula C27H28F4N8O and a molecular weight of 556.57 g/mol. Its IUPAC name is [4-(2,2-difluoroethyl)piperazin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone.

Molecular Properties

• Compound Name: [4-(2,2-difluoroethyl)piperazin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone
• PubChem CID: 118860111
• Molecular Formula: C27H28F4N8O
• Molecular Weight: 556.57 g/mol
• Exact Mass: 556.23
• IUPAC Name: [4-(2,2-difluoroethyl)piperazin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone
• SMILES: Cc1nc2c(F)cc(-c3nc(Nc4ccc(C(=O)N5CCN(CC(F)F)CC5)cn4)ncc3F)cc2n1C(C)C
• InChI: InChI=1S/C27H28F4N8O/c1-15(2)39-16(3)34-25-19(28)10-18(11-21(25)39)24-20(29)13-33-27(36-24)35-23-5-4-17(12-32-23)26(40)38-8-6-37(7-9-38)14-22(30)31/h4-5,10-13,15,22H,6-9,14H2,1-3H3,(H,32,33,35,36)
• InChIKey: HSWCSUVGIJZWMZ-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 92.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.57
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [4-(2,2-difluoroethyl)piperazin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone (CID 118860111) is [4-(2,2-difluoroethyl)piperazin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone.

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

The canonical SMILES for [4-(2,2-difluoroethyl)piperazin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone is Cc1nc2c(F)cc(-c3nc(Nc4ccc(C(=O)N5CCN(CC(F)F)CC5)cn4)ncc3F)cc2n1C(C)C.

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

The InChIKey is HSWCSUVGIJZWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F4N8O/c1-15(2)39-16(3)34-25-19(28)10-18(11-21(25)39)24-20(29)13-33-27(36-24)35-23-5-4-17(12-32-23)26(40)38-8-6-37(7-9-38)14-22(30)31/h4-5,10-13,15,22H,6-9,14H2,1-3H3,(H,32,33,35,36).

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

[4-(2,2-difluoroethyl)piperazin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone has a molecular weight of 556.57 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2,2-difluoroethyl)piperazin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone is sourced from PubChem (CID 118860111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).