[1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-[5-fluoro-2-(oxolan-2-ylmethoxy)benzimidazol-1-yl]piperidin-1-yl]methanone

C28H35F2N7O3 — CID 21050123

About [1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-[5-fluoro-2-(oxolan-2-ylmethoxy)benzimidazol-1-yl]piperidin-1-yl]methanone

[1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-[5-fluoro-2-(oxolan-2-ylmethoxy)benzimidazol-1-yl]piperidin-1-yl]methanone (PubChem CID 21050123) has the molecular formula C28H35F2N7O3 and a molecular weight of 555.63 g/mol. Its IUPAC name is [1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-[5-fluoro-2-(oxolan-2-ylmethoxy)benzimidazol-1-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-[5-fluoro-2-(oxolan-2-ylmethoxy)benzimidazol-1-yl]piperidin-1-yl]methanone
• PubChem CID: 21050123
• Molecular Formula: C28H35F2N7O3
• Molecular Weight: 555.63 g/mol
• Exact Mass: 555.28
• IUPAC Name: [1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-[5-fluoro-2-(oxolan-2-ylmethoxy)benzimidazol-1-yl]piperidin-1-yl]methanone
• SMILES: Nc1ncc(CN2CCC(F)(C(=O)N3CCC(n4c(OCC5CCCO5)nc5cc(F)ccc54)CC3)CC2)cn1
• InChI: InChI=1S/C28H35F2N7O3/c29-20-3-4-24-23(14-20)34-27(40-18-22-2-1-13-39-22)37(24)21-5-9-36(10-6-21)25(38)28(30)7-11-35(12-8-28)17-19-15-32-26(31)33-16-19/h3-4,14-16,21-22H,1-2,5-13,17-18H2,(H2,31,32,33)
• InChIKey: KGUWJJXPAYABBH-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 111.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.63
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-[5-fluoro-2-(oxolan-2-ylmethoxy)benzimidazol-1-yl]piperidin-1-yl]methanone?

The IUPAC name of [1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-[5-fluoro-2-(oxolan-2-ylmethoxy)benzimidazol-1-yl]piperidin-1-yl]methanone (CID 21050123) is [1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-[5-fluoro-2-(oxolan-2-ylmethoxy)benzimidazol-1-yl]piperidin-1-yl]methanone.

What is the SMILES notation for [1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-[5-fluoro-2-(oxolan-2-ylmethoxy)benzimidazol-1-yl]piperidin-1-yl]methanone?

The canonical SMILES for [1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-[5-fluoro-2-(oxolan-2-ylmethoxy)benzimidazol-1-yl]piperidin-1-yl]methanone is Nc1ncc(CN2CCC(F)(C(=O)N3CCC(n4c(OCC5CCCO5)nc5cc(F)ccc54)CC3)CC2)cn1.

What is the InChIKey of [1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-[5-fluoro-2-(oxolan-2-ylmethoxy)benzimidazol-1-yl]piperidin-1-yl]methanone?

The InChIKey is KGUWJJXPAYABBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F2N7O3/c29-20-3-4-24-23(14-20)34-27(40-18-22-2-1-13-39-22)37(24)21-5-9-36(10-6-21)25(38)28(30)7-11-35(12-8-28)17-19-15-32-26(31)33-16-19/h3-4,14-16,21-22H,1-2,5-13,17-18H2,(H2,31,32,33).

What are the key properties of [1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-[5-fluoro-2-(oxolan-2-ylmethoxy)benzimidazol-1-yl]piperidin-1-yl]methanone?

[1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-[5-fluoro-2-(oxolan-2-ylmethoxy)benzimidazol-1-yl]piperidin-1-yl]methanone has a molecular weight of 555.63 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-[5-fluoro-2-(oxolan-2-ylmethoxy)benzimidazol-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 21050123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).