[1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-[2-(1-hydroxypyridin-1-ium-2-yl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]methanone

C27H31FN9O2+ — CID 159688847

About [1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-[2-(1-hydroxypyridin-1-ium-2-yl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]methanone

[1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-[2-(1-hydroxypyridin-1-ium-2-yl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]methanone (PubChem CID 159688847) has the molecular formula C27H31FN9O2+ and a molecular weight of 532.60 g/mol. Its IUPAC name is [1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-[2-(1-hydroxypyridin-1-ium-2-yl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-[2-(1-hydroxypyridin-1-ium-2-yl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]methanone
• PubChem CID: 159688847
• Molecular Formula: C27H31FN9O2+
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.26
• IUPAC Name: [1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-[2-(1-hydroxypyridin-1-ium-2-yl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]methanone
• SMILES: Nc1ncc(CN2CCC(F)(C(=O)N3CCC(n4c(-c5cccc[n+]5O)nc5cccnc54)CC3)CC2)cn1
• InChI: InChI=1S/C27H31FN9O2/c28-27(8-14-34(15-9-27)18-19-16-31-26(29)32-17-19)25(38)35-12-6-20(7-13-35)37-23-21(4-3-10-30-23)33-24(37)22-5-1-2-11-36(22)39/h1-5,10-11,16-17,20,39H,6-9,12-15,18H2,(H2,29,31,32)/q+1
• InChIKey: MWDPSXZWZADHMM-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 130.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-[2-(1-hydroxypyridin-1-ium-2-yl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]methanone?

The IUPAC name of [1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-[2-(1-hydroxypyridin-1-ium-2-yl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]methanone (CID 159688847) is [1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-[2-(1-hydroxypyridin-1-ium-2-yl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]methanone.

What is the SMILES notation for [1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-[2-(1-hydroxypyridin-1-ium-2-yl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]methanone?

The canonical SMILES for [1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-[2-(1-hydroxypyridin-1-ium-2-yl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]methanone is Nc1ncc(CN2CCC(F)(C(=O)N3CCC(n4c(-c5cccc[n+]5O)nc5cccnc54)CC3)CC2)cn1.

What is the InChIKey of [1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-[2-(1-hydroxypyridin-1-ium-2-yl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]methanone?

The InChIKey is MWDPSXZWZADHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN9O2/c28-27(8-14-34(15-9-27)18-19-16-31-26(29)32-17-19)25(38)35-12-6-20(7-13-35)37-23-21(4-3-10-30-23)33-24(37)22-5-1-2-11-36(22)39/h1-5,10-11,16-17,20,39H,6-9,12-15,18H2,(H2,29,31,32)/q+1.

What are the key properties of [1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-[2-(1-hydroxypyridin-1-ium-2-yl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]methanone?

[1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-[2-(1-hydroxypyridin-1-ium-2-yl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]methanone has a molecular weight of 532.60 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 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-[2-(1-hydroxypyridin-1-ium-2-yl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 159688847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).