[4-[5-[[(3R)-1-ethylpiperidin-3-yl]methoxy]-7-(4-isocyanophenyl)imidazo[1,2-c]pyrimidin-8-yl]-2-fluoro-6-methylphenyl]methanol

C29H30FN5O2 — CID 140744706

About [4-[5-[[(3R)-1-ethylpiperidin-3-yl]methoxy]-7-(4-isocyanophenyl)imidazo[1,2-c]pyrimidin-8-yl]-2-fluoro-6-methylphenyl]methanol

[4-[5-[[(3R)-1-ethylpiperidin-3-yl]methoxy]-7-(4-isocyanophenyl)imidazo[1,2-c]pyrimidin-8-yl]-2-fluoro-6-methylphenyl]methanol (PubChem CID 140744706) has the molecular formula C29H30FN5O2 and a molecular weight of 499.59 g/mol. Its IUPAC name is [4-[5-[[(3R)-1-ethylpiperidin-3-yl]methoxy]-7-(4-isocyanophenyl)imidazo[1,2-c]pyrimidin-8-yl]-2-fluoro-6-methylphenyl]methanol.

Molecular Properties

• Compound Name: [4-[5-[[(3R)-1-ethylpiperidin-3-yl]methoxy]-7-(4-isocyanophenyl)imidazo[1,2-c]pyrimidin-8-yl]-2-fluoro-6-methylphenyl]methanol
• PubChem CID: 140744706
• Molecular Formula: C29H30FN5O2
• Molecular Weight: 499.59 g/mol
• Exact Mass: 499.24
• IUPAC Name: [4-[5-[[(3R)-1-ethylpiperidin-3-yl]methoxy]-7-(4-isocyanophenyl)imidazo[1,2-c]pyrimidin-8-yl]-2-fluoro-6-methylphenyl]methanol
• SMILES: [C-]#[N+]c1ccc(-c2nc(OC[C@@H]3CCCN(CC)C3)n3ccnc3c2-c2cc(C)c(CO)c(F)c2)cc1
• InChI: InChI=1S/C29H30FN5O2/c1-4-34-12-5-6-20(16-34)18-37-29-33-27(21-7-9-23(31-3)10-8-21)26(28-32-11-13-35(28)29)22-14-19(2)24(17-36)25(30)15-22/h7-11,13-15,20,36H,4-6,12,16-18H2,1-2H3/t20-/m1/s1
• InChIKey: KOLREEUOAFUEMV-HXUWFJFHSA-N
• XLogP: 5.66
• TPSA: 67.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.59
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[5-[[(3R)-1-ethylpiperidin-3-yl]methoxy]-7-(4-isocyanophenyl)imidazo[1,2-c]pyrimidin-8-yl]-2-fluoro-6-methylphenyl]methanol?

The IUPAC name of [4-[5-[[(3R)-1-ethylpiperidin-3-yl]methoxy]-7-(4-isocyanophenyl)imidazo[1,2-c]pyrimidin-8-yl]-2-fluoro-6-methylphenyl]methanol (CID 140744706) is [4-[5-[[(3R)-1-ethylpiperidin-3-yl]methoxy]-7-(4-isocyanophenyl)imidazo[1,2-c]pyrimidin-8-yl]-2-fluoro-6-methylphenyl]methanol.

What is the SMILES notation for [4-[5-[[(3R)-1-ethylpiperidin-3-yl]methoxy]-7-(4-isocyanophenyl)imidazo[1,2-c]pyrimidin-8-yl]-2-fluoro-6-methylphenyl]methanol?

The canonical SMILES for [4-[5-[[(3R)-1-ethylpiperidin-3-yl]methoxy]-7-(4-isocyanophenyl)imidazo[1,2-c]pyrimidin-8-yl]-2-fluoro-6-methylphenyl]methanol is [C-]#[N+]c1ccc(-c2nc(OC[C@@H]3CCCN(CC)C3)n3ccnc3c2-c2cc(C)c(CO)c(F)c2)cc1.

What is the InChIKey of [4-[5-[[(3R)-1-ethylpiperidin-3-yl]methoxy]-7-(4-isocyanophenyl)imidazo[1,2-c]pyrimidin-8-yl]-2-fluoro-6-methylphenyl]methanol?

The InChIKey is KOLREEUOAFUEMV-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H30FN5O2/c1-4-34-12-5-6-20(16-34)18-37-29-33-27(21-7-9-23(31-3)10-8-21)26(28-32-11-13-35(28)29)22-14-19(2)24(17-36)25(30)15-22/h7-11,13-15,20,36H,4-6,12,16-18H2,1-2H3/t20-/m1/s1.

What are the key properties of [4-[5-[[(3R)-1-ethylpiperidin-3-yl]methoxy]-7-(4-isocyanophenyl)imidazo[1,2-c]pyrimidin-8-yl]-2-fluoro-6-methylphenyl]methanol?

[4-[5-[[(3R)-1-ethylpiperidin-3-yl]methoxy]-7-(4-isocyanophenyl)imidazo[1,2-c]pyrimidin-8-yl]-2-fluoro-6-methylphenyl]methanol has a molecular weight of 499.59 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[[(3R)-1-ethylpiperidin-3-yl]methoxy]-7-(4-isocyanophenyl)imidazo[1,2-c]pyrimidin-8-yl]-2-fluoro-6-methylphenyl]methanol is sourced from PubChem (CID 140744706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).