[4-fluoro-1-[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]piperidin-4-yl]methanol

C28H30FN5O2 — CID 122621892

About [4-fluoro-1-[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]piperidin-4-yl]methanol

[4-fluoro-1-[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]piperidin-4-yl]methanol (PubChem CID 122621892) has the molecular formula C28H30FN5O2 and a molecular weight of 487.58 g/mol. Its IUPAC name is [4-fluoro-1-[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]piperidin-4-yl]methanol.

Molecular Properties

• Compound Name: [4-fluoro-1-[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]piperidin-4-yl]methanol
• PubChem CID: 122621892
• Molecular Formula: C28H30FN5O2
• Molecular Weight: 487.58 g/mol
• Exact Mass: 487.24
• IUPAC Name: [4-fluoro-1-[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]piperidin-4-yl]methanol
• SMILES: COc1ccccc1C1CCCc2nc3ccc(-c4cnc(N5CCC(F)(CO)CC5)nc4)cn3c21
• InChI: InChI=1S/C28H30FN5O2/c1-36-24-8-3-2-5-21(24)22-6-4-7-23-26(22)34-17-19(9-10-25(34)32-23)20-15-30-27(31-16-20)33-13-11-28(29,18-35)12-14-33/h2-3,5,8-10,15-17,22,35H,4,6-7,11-14,18H2,1H3
• InChIKey: PKDCHRRTMGZIPL-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 75.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.58
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-1-[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]piperidin-4-yl]methanol?

The IUPAC name of [4-fluoro-1-[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]piperidin-4-yl]methanol (CID 122621892) is [4-fluoro-1-[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]piperidin-4-yl]methanol.

What is the SMILES notation for [4-fluoro-1-[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]piperidin-4-yl]methanol?

The canonical SMILES for [4-fluoro-1-[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]piperidin-4-yl]methanol is COc1ccccc1C1CCCc2nc3ccc(-c4cnc(N5CCC(F)(CO)CC5)nc4)cn3c21.

What is the InChIKey of [4-fluoro-1-[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]piperidin-4-yl]methanol?

The InChIKey is PKDCHRRTMGZIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O2/c1-36-24-8-3-2-5-21(24)22-6-4-7-23-26(22)34-17-19(9-10-25(34)32-23)20-15-30-27(31-16-20)33-13-11-28(29,18-35)12-14-33/h2-3,5,8-10,15-17,22,35H,4,6-7,11-14,18H2,1H3.

What are the key properties of [4-fluoro-1-[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]piperidin-4-yl]methanol?

[4-fluoro-1-[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]piperidin-4-yl]methanol has a molecular weight of 487.58 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-fluoro-1-[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]piperidin-4-yl]methanol is sourced from PubChem (CID 122621892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).