bis(N-[5-[(1S)-1-(2,7-diazaspiro[3.5]nonan-7-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine);N-[5-[1-(2,7-diazaspiro[3.5]nonan-7-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine

C87H102F6N24 — CID 158029378

About bis(N-[5-[(1S)-1-(2,7-diazaspiro[3.5]nonan-7-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine);N-[5-[1-(2,7-diazaspiro[3.5]nonan-7-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine

bis(N-[5-[(1S)-1-(2,7-diazaspiro[3.5]nonan-7-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine);N-[5-[1-(2,7-diazaspiro[3.5]nonan-7-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (PubChem CID 158029378) has the molecular formula C87H102F6N24 and a molecular weight of 1597.93 g/mol. Its IUPAC name is bis(N-[5-[(1S)-1-(2,7-diazaspiro[3.5]nonan-7-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine);N-[5-[1-(2,7-diazaspiro[3.5]nonan-7-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: bis(N-[5-[(1S)-1-(2,7-diazaspiro[3.5]nonan-7-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine);N-[5-[1-(2,7-diazaspiro[3.5]nonan-7-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
• PubChem CID: 158029378
• Molecular Formula: C87H102F6N24
• Molecular Weight: 1597.93 g/mol
• Exact Mass: 1596.86
• IUPAC Name: bis(N-[5-[(1S)-1-(2,7-diazaspiro[3.5]nonan-7-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine);N-[5-[1-(2,7-diazaspiro[3.5]nonan-7-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
• SMILES: Cc1nc2c(F)cc(-c3nc(Nc4ccc(C(C)N5CCC6(CC5)CNC6)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc([C@H](C)N5CCC6(CC5)CNC6)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc([C@H](C)N5CCC6(CC5)CNC6)cn4)ncc3F)cc2n1C(C)C
• InChI: InChI=1S/3C29H34F2N8/c3*1-17(2)39-19(4)35-27-22(30)11-21(12-24(27)39)26-23(31)14-34-28(37-26)36-25-6-5-20(13-33-25)18(3)38-9-7-29(8-10-38)15-32-16-29/h3*5-6,11-14,17-18,32H,7-10,15-16H2,1-4H3,(H,33,34,36,37)/t2*18-;/m00./s1
• InChIKey: FGZNXQTYZDINKU-IJBYHFJWSA-N
• XLogP: 16.64
• TPSA: 251.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 18
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1597.93
LogP ≤ 5	16.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of bis(N-[5-[(1S)-1-(2,7-diazaspiro[3.5]nonan-7-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine);N-[5-[1-(2,7-diazaspiro[3.5]nonan-7-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?

The IUPAC name of bis(N-[5-[(1S)-1-(2,7-diazaspiro[3.5]nonan-7-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine);N-[5-[1-(2,7-diazaspiro[3.5]nonan-7-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (CID 158029378) is bis(N-[5-[(1S)-1-(2,7-diazaspiro[3.5]nonan-7-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine);N-[5-[1-(2,7-diazaspiro[3.5]nonan-7-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine.

What is the SMILES notation for bis(N-[5-[(1S)-1-(2,7-diazaspiro[3.5]nonan-7-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine);N-[5-[1-(2,7-diazaspiro[3.5]nonan-7-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?

The canonical SMILES for bis(N-[5-[(1S)-1-(2,7-diazaspiro[3.5]nonan-7-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine);N-[5-[1-(2,7-diazaspiro[3.5]nonan-7-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is Cc1nc2c(F)cc(-c3nc(Nc4ccc(C(C)N5CCC6(CC5)CNC6)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc([C@H](C)N5CCC6(CC5)CNC6)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc([C@H](C)N5CCC6(CC5)CNC6)cn4)ncc3F)cc2n1C(C)C.

What is the InChIKey of bis(N-[5-[(1S)-1-(2,7-diazaspiro[3.5]nonan-7-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine);N-[5-[1-(2,7-diazaspiro[3.5]nonan-7-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?

The InChIKey is FGZNXQTYZDINKU-IJBYHFJWSA-N. The full InChI is InChI=1S/3C29H34F2N8/c3*1-17(2)39-19(4)35-27-22(30)11-21(12-24(27)39)26-23(31)14-34-28(37-26)36-25-6-5-20(13-33-25)18(3)38-9-7-29(8-10-38)15-32-16-29/h3*5-6,11-14,17-18,32H,7-10,15-16H2,1-4H3,(H,33,34,36,37)/t2*18-;/m00./s1.

What are the key properties of bis(N-[5-[(1S)-1-(2,7-diazaspiro[3.5]nonan-7-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine);N-[5-[1-(2,7-diazaspiro[3.5]nonan-7-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?

bis(N-[5-[(1S)-1-(2,7-diazaspiro[3.5]nonan-7-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine);N-[5-[1-(2,7-diazaspiro[3.5]nonan-7-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine has a molecular weight of 1597.93 g/mol, XLogP of 16.64, 18 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for bis(N-[5-[(1S)-1-(2,7-diazaspiro[3.5]nonan-7-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine);N-[5-[1-(2,7-diazaspiro[3.5]nonan-7-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is sourced from PubChem (CID 158029378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).