[5-[7-(4-cyanophenyl)-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-8-yl]-2-(dimethylamino)-3-fluorophenyl] formate

C29H29FN6O3 — CID 146497025

About [5-[7-(4-cyanophenyl)-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-8-yl]-2-(dimethylamino)-3-fluorophenyl] formate

[5-[7-(4-cyanophenyl)-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-8-yl]-2-(dimethylamino)-3-fluorophenyl] formate (PubChem CID 146497025) has the molecular formula C29H29FN6O3 and a molecular weight of 528.59 g/mol. Its IUPAC name is [5-[7-(4-cyanophenyl)-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-8-yl]-2-(dimethylamino)-3-fluorophenyl] formate.

Molecular Properties

• Compound Name: [5-[7-(4-cyanophenyl)-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-8-yl]-2-(dimethylamino)-3-fluorophenyl] formate
• PubChem CID: 146497025
• Molecular Formula: C29H29FN6O3
• Molecular Weight: 528.59 g/mol
• Exact Mass: 528.23
• IUPAC Name: [5-[7-(4-cyanophenyl)-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-8-yl]-2-(dimethylamino)-3-fluorophenyl] formate
• SMILES: CN1CCC[C@@H](COc2nc(-c3ccc(C#N)cc3)c(-c3cc(F)c(N(C)C)c(OC=O)c3)c3nccn23)C1
• InChI: InChI=1S/C29H29FN6O3/c1-34(2)27-23(30)13-22(14-24(27)39-18-37)25-26(21-8-6-19(15-31)7-9-21)33-29(36-12-10-32-28(25)36)38-17-20-5-4-11-35(3)16-20/h6-10,12-14,18,20H,4-5,11,16-17H2,1-3H3/t20-/m1/s1
• InChIKey: BSQQHNLBGNVPCQ-HXUWFJFHSA-N
• XLogP: 4.40
• TPSA: 95.99 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.59
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[7-(4-cyanophenyl)-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-8-yl]-2-(dimethylamino)-3-fluorophenyl] formate?

The IUPAC name of [5-[7-(4-cyanophenyl)-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-8-yl]-2-(dimethylamino)-3-fluorophenyl] formate (CID 146497025) is [5-[7-(4-cyanophenyl)-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-8-yl]-2-(dimethylamino)-3-fluorophenyl] formate.

What is the SMILES notation for [5-[7-(4-cyanophenyl)-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-8-yl]-2-(dimethylamino)-3-fluorophenyl] formate?

The canonical SMILES for [5-[7-(4-cyanophenyl)-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-8-yl]-2-(dimethylamino)-3-fluorophenyl] formate is CN1CCC[C@@H](COc2nc(-c3ccc(C#N)cc3)c(-c3cc(F)c(N(C)C)c(OC=O)c3)c3nccn23)C1.

What is the InChIKey of [5-[7-(4-cyanophenyl)-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-8-yl]-2-(dimethylamino)-3-fluorophenyl] formate?

The InChIKey is BSQQHNLBGNVPCQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H29FN6O3/c1-34(2)27-23(30)13-22(14-24(27)39-18-37)25-26(21-8-6-19(15-31)7-9-21)33-29(36-12-10-32-28(25)36)38-17-20-5-4-11-35(3)16-20/h6-10,12-14,18,20H,4-5,11,16-17H2,1-3H3/t20-/m1/s1.

What are the key properties of [5-[7-(4-cyanophenyl)-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-8-yl]-2-(dimethylamino)-3-fluorophenyl] formate?

[5-[7-(4-cyanophenyl)-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-8-yl]-2-(dimethylamino)-3-fluorophenyl] formate has a molecular weight of 528.59 g/mol, XLogP of 4.40, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[7-(4-cyanophenyl)-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-8-yl]-2-(dimethylamino)-3-fluorophenyl] formate is sourced from PubChem (CID 146497025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).