[4-[5-[[6-[1-[1-[1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-5-methylbenzimidazol-2-yl]-3-pyridinyl]methyl]-2-pyridin-2-ylbenzimidazol-1-yl]piperidin-1-yl]-[4-fluoro-1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone

C59H64F2N14O2 — CID 145470799

About [4-[5-[[6-[1-[1-[1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-5-methylbenzimidazol-2-yl]-3-pyridinyl]methyl]-2-pyridin-2-ylbenzimidazol-1-yl]piperidin-1-yl]-[4-fluoro-1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone

[4-[5-[[6-[1-[1-[1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-5-methylbenzimidazol-2-yl]-3-pyridinyl]methyl]-2-pyridin-2-ylbenzimidazol-1-yl]piperidin-1-yl]-[4-fluoro-1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone (PubChem CID 145470799) has the molecular formula C59H64F2N14O2 and a molecular weight of 1039.25 g/mol. Its IUPAC name is [4-[5-[[6-[1-[1-[1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-5-methylbenzimidazol-2-yl]-3-pyridinyl]methyl]-2-pyridin-2-ylbenzimidazol-1-yl]piperidin-1-yl]-[4-fluoro-1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone.

Molecular Properties

• Compound Name: [4-[5-[[6-[1-[1-[1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-5-methylbenzimidazol-2-yl]-3-pyridinyl]methyl]-2-pyridin-2-ylbenzimidazol-1-yl]piperidin-1-yl]-[4-fluoro-1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone
• PubChem CID: 145470799
• Molecular Formula: C59H64F2N14O2
• Molecular Weight: 1039.25 g/mol
• Exact Mass: 1038.53
• IUPAC Name: [4-[5-[[6-[1-[1-[1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-5-methylbenzimidazol-2-yl]-3-pyridinyl]methyl]-2-pyridin-2-ylbenzimidazol-1-yl]piperidin-1-yl]-[4-fluoro-1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone
• SMILES: Cc1ccc2c(c1)nc(-c1ccc(Cc3ccc4c(c3)nc(-c3ccccn3)n4C3CCN(C(=O)C4(F)CCN(Cc5ccncc5)CC4)CC3)cn1)n2C1CCN(C(=O)C2(F)CCN(Cc3cnc(N)nc3)CC2)CC1
• InChI: InChI=1S/C59H64F2N14O2/c1-40-5-9-51-49(32-40)68-54(74(51)45-13-24-72(25-14-45)56(77)59(61)19-30-71(31-20-59)39-44-36-66-57(62)67-37-44)48-8-6-43(35-65-48)33-42-7-10-52-50(34-42)69-53(47-4-2-3-21-64-47)75(52)46-15-26-73(27-16-46)55(76)58(60)17-28-70(29-18-58)38-41-11-22-63-23-12-41/h2-12,21-23,32,34-37,45-46H,13-20,24-31,33,38-39H2,1H3,(H2,62,66,67)
• InChIKey: IAPHICVWJSFCMA-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 173.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1039.25
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [4-[5-[[6-[1-[1-[1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-5-methylbenzimidazol-2-yl]-3-pyridinyl]methyl]-2-pyridin-2-ylbenzimidazol-1-yl]piperidin-1-yl]-[4-fluoro-1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone?

The IUPAC name of [4-[5-[[6-[1-[1-[1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-5-methylbenzimidazol-2-yl]-3-pyridinyl]methyl]-2-pyridin-2-ylbenzimidazol-1-yl]piperidin-1-yl]-[4-fluoro-1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone (CID 145470799) is [4-[5-[[6-[1-[1-[1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-5-methylbenzimidazol-2-yl]-3-pyridinyl]methyl]-2-pyridin-2-ylbenzimidazol-1-yl]piperidin-1-yl]-[4-fluoro-1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone.

What is the SMILES notation for [4-[5-[[6-[1-[1-[1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-5-methylbenzimidazol-2-yl]-3-pyridinyl]methyl]-2-pyridin-2-ylbenzimidazol-1-yl]piperidin-1-yl]-[4-fluoro-1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone?

The canonical SMILES for [4-[5-[[6-[1-[1-[1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-5-methylbenzimidazol-2-yl]-3-pyridinyl]methyl]-2-pyridin-2-ylbenzimidazol-1-yl]piperidin-1-yl]-[4-fluoro-1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone is Cc1ccc2c(c1)nc(-c1ccc(Cc3ccc4c(c3)nc(-c3ccccn3)n4C3CCN(C(=O)C4(F)CCN(Cc5ccncc5)CC4)CC3)cn1)n2C1CCN(C(=O)C2(F)CCN(Cc3cnc(N)nc3)CC2)CC1.

What is the InChIKey of [4-[5-[[6-[1-[1-[1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-5-methylbenzimidazol-2-yl]-3-pyridinyl]methyl]-2-pyridin-2-ylbenzimidazol-1-yl]piperidin-1-yl]-[4-fluoro-1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone?

The InChIKey is IAPHICVWJSFCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H64F2N14O2/c1-40-5-9-51-49(32-40)68-54(74(51)45-13-24-72(25-14-45)56(77)59(61)19-30-71(31-20-59)39-44-36-66-57(62)67-37-44)48-8-6-43(35-65-48)33-42-7-10-52-50(34-42)69-53(47-4-2-3-21-64-47)75(52)46-15-26-73(27-16-46)55(76)58(60)17-28-70(29-18-58)38-41-11-22-63-23-12-41/h2-12,21-23,32,34-37,45-46H,13-20,24-31,33,38-39H2,1H3,(H2,62,66,67).

What are the key properties of [4-[5-[[6-[1-[1-[1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-5-methylbenzimidazol-2-yl]-3-pyridinyl]methyl]-2-pyridin-2-ylbenzimidazol-1-yl]piperidin-1-yl]-[4-fluoro-1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone?

[4-[5-[[6-[1-[1-[1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-5-methylbenzimidazol-2-yl]-3-pyridinyl]methyl]-2-pyridin-2-ylbenzimidazol-1-yl]piperidin-1-yl]-[4-fluoro-1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone has a molecular weight of 1039.25 g/mol, XLogP of 8.51, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[[6-[1-[1-[1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-5-methylbenzimidazol-2-yl]-3-pyridinyl]methyl]-2-pyridin-2-ylbenzimidazol-1-yl]piperidin-1-yl]-[4-fluoro-1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone is sourced from PubChem (CID 145470799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).