4-[8-(3-fluoro-4-methoxyphenyl)-5-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile

C28H28FN5O3 — CID 155401863

About 4-[8-(3-fluoro-4-methoxyphenyl)-5-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile

4-[8-(3-fluoro-4-methoxyphenyl)-5-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile (PubChem CID 155401863) has the molecular formula C28H28FN5O3 and a molecular weight of 501.56 g/mol. Its IUPAC name is 4-[8-(3-fluoro-4-methoxyphenyl)-5-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[8-(3-fluoro-4-methoxyphenyl)-5-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile
• PubChem CID: 155401863
• Molecular Formula: C28H28FN5O3
• Molecular Weight: 501.56 g/mol
• Exact Mass: 501.22
• IUPAC Name: 4-[8-(3-fluoro-4-methoxyphenyl)-5-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile
• SMILES: COc1ccc(-c2c(-c3ccc(C#N)cc3)nc(OC[C@@H]3CCCN(CCO)C3)n3ccnc23)cc1F
• InChI: InChI=1S/C28H28FN5O3/c1-36-24-9-8-22(15-23(24)29)25-26(21-6-4-19(16-30)5-7-21)32-28(34-12-10-31-27(25)34)37-18-20-3-2-11-33(17-20)13-14-35/h4-10,12,15,20,35H,2-3,11,13-14,17-18H2,1H3/t20-/m1/s1
• InChIKey: FYAUTKBNGJWABA-HXUWFJFHSA-N
• XLogP: 4.17
• TPSA: 95.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.56
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[8-(3-fluoro-4-methoxyphenyl)-5-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile?

The IUPAC name of 4-[8-(3-fluoro-4-methoxyphenyl)-5-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile (CID 155401863) is 4-[8-(3-fluoro-4-methoxyphenyl)-5-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile.

What is the SMILES notation for 4-[8-(3-fluoro-4-methoxyphenyl)-5-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile?

The canonical SMILES for 4-[8-(3-fluoro-4-methoxyphenyl)-5-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile is COc1ccc(-c2c(-c3ccc(C#N)cc3)nc(OC[C@@H]3CCCN(CCO)C3)n3ccnc23)cc1F.

What is the InChIKey of 4-[8-(3-fluoro-4-methoxyphenyl)-5-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile?

The InChIKey is FYAUTKBNGJWABA-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H28FN5O3/c1-36-24-9-8-22(15-23(24)29)25-26(21-6-4-19(16-30)5-7-21)32-28(34-12-10-31-27(25)34)37-18-20-3-2-11-33(17-20)13-14-35/h4-10,12,15,20,35H,2-3,11,13-14,17-18H2,1H3/t20-/m1/s1.

What are the key properties of 4-[8-(3-fluoro-4-methoxyphenyl)-5-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile?

4-[8-(3-fluoro-4-methoxyphenyl)-5-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile has a molecular weight of 501.56 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-(3-fluoro-4-methoxyphenyl)-5-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile is sourced from PubChem (CID 155401863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).