[2-[4-[4-fluoro-6-[5-fluoro-2-[[5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylbenzimidazol-1-yl]pentyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone

C55H58F4N16O — CID 145006635

About [2-[4-[4-fluoro-6-[5-fluoro-2-[[5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylbenzimidazol-1-yl]pentyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone

[2-[4-[4-fluoro-6-[5-fluoro-2-[[5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylbenzimidazol-1-yl]pentyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone (PubChem CID 145006635) has the molecular formula C55H58F4N16O and a molecular weight of 1035.17 g/mol. Its IUPAC name is [2-[4-[4-fluoro-6-[5-fluoro-2-[[5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylbenzimidazol-1-yl]pentyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-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: [2-[4-[4-fluoro-6-[5-fluoro-2-[[5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylbenzimidazol-1-yl]pentyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone
• PubChem CID: 145006635
• Molecular Formula: C55H58F4N16O
• Molecular Weight: 1035.17 g/mol
• Exact Mass: 1034.49
• IUPAC Name: [2-[4-[4-fluoro-6-[5-fluoro-2-[[5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylbenzimidazol-1-yl]pentyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-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)N5CC6CN(CCCC(C)n7c(C)nc8c(F)cc(-c9nc(Nc%10ccc(N%11CC%12CC%11CN%12C)cn%10)ncc9F)cc87)CC6C5)cn4)ncc3F)cc2n1C(C)C
• InChI: InChI=1S/C55H58F4N16O/c1-29(2)74-31(4)64-51-41(56)14-34(16-45(51)74)49-43(58)21-62-54(68-49)66-47-11-9-33(19-60-47)53(76)72-25-36-23-71(24-37(36)26-72)13-7-8-30(3)75-32(5)65-52-42(57)15-35(17-46(52)75)50-44(59)22-63-55(69-50)67-48-12-10-38(20-61-48)73-28-39-18-40(73)27-70(39)6/h9-12,14-17,19-22,29-30,36-37,39-40H,7-8,13,18,23-28H2,1-6H3,(H,60,62,66,68)(H,61,63,67,69)
• InChIKey: ODWVOEIUQCPVDB-UHFFFAOYSA-N
• XLogP: 9.27
• TPSA: 167.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1035.17
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of [2-[4-[4-fluoro-6-[5-fluoro-2-[[5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylbenzimidazol-1-yl]pentyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-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 [2-[4-[4-fluoro-6-[5-fluoro-2-[[5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylbenzimidazol-1-yl]pentyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone (CID 145006635) is [2-[4-[4-fluoro-6-[5-fluoro-2-[[5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylbenzimidazol-1-yl]pentyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-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 [2-[4-[4-fluoro-6-[5-fluoro-2-[[5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylbenzimidazol-1-yl]pentyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-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 [2-[4-[4-fluoro-6-[5-fluoro-2-[[5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylbenzimidazol-1-yl]pentyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-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)N5CC6CN(CCCC(C)n7c(C)nc8c(F)cc(-c9nc(Nc%10ccc(N%11CC%12CC%11CN%12C)cn%10)ncc9F)cc87)CC6C5)cn4)ncc3F)cc2n1C(C)C.

What is the InChIKey of [2-[4-[4-fluoro-6-[5-fluoro-2-[[5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylbenzimidazol-1-yl]pentyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-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 ODWVOEIUQCPVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H58F4N16O/c1-29(2)74-31(4)64-51-41(56)14-34(16-45(51)74)49-43(58)21-62-54(68-49)66-47-11-9-33(19-60-47)53(76)72-25-36-23-71(24-37(36)26-72)13-7-8-30(3)75-32(5)65-52-42(57)15-35(17-46(52)75)50-44(59)22-63-55(69-50)67-48-12-10-38(20-61-48)73-28-39-18-40(73)27-70(39)6/h9-12,14-17,19-22,29-30,36-37,39-40H,7-8,13,18,23-28H2,1-6H3,(H,60,62,66,68)(H,61,63,67,69).

What are the key properties of [2-[4-[4-fluoro-6-[5-fluoro-2-[[5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylbenzimidazol-1-yl]pentyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone?

[2-[4-[4-fluoro-6-[5-fluoro-2-[[5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylbenzimidazol-1-yl]pentyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-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 1035.17 g/mol, XLogP of 9.27, 14 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[4-fluoro-6-[5-fluoro-2-[[5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylbenzimidazol-1-yl]pentyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-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 145006635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).