[4-(aminomethyl)piperidin-1-yl]-[4-[[3-(2-chloro-5-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]methanone

C27H28ClFN6O2 — CID 146726536

About [4-(aminomethyl)piperidin-1-yl]-[4-[[3-(2-chloro-5-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]methanone

[4-(aminomethyl)piperidin-1-yl]-[4-[[3-(2-chloro-5-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]methanone (PubChem CID 146726536) has the molecular formula C27H28ClFN6O2 and a molecular weight of 523.01 g/mol. Its IUPAC name is [4-(aminomethyl)piperidin-1-yl]-[4-[[3-(2-chloro-5-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]methanone.

Molecular Properties

• Compound Name: [4-(aminomethyl)piperidin-1-yl]-[4-[[3-(2-chloro-5-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]methanone
• PubChem CID: 146726536
• Molecular Formula: C27H28ClFN6O2
• Molecular Weight: 523.01 g/mol
• Exact Mass: 522.19
• IUPAC Name: [4-(aminomethyl)piperidin-1-yl]-[4-[[3-(2-chloro-5-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]methanone
• SMILES: COc1cc(Cl)c(-c2cnc3c(Nc4ccc(C(=O)N5CCC(CN)CC5)c(C)c4)nccn23)cc1F
• InChI: InChI=1S/C27H28ClFN6O2/c1-16-11-18(3-4-19(16)27(36)34-8-5-17(14-30)6-9-34)33-25-26-32-15-23(35(26)10-7-31-25)20-12-22(29)24(37-2)13-21(20)28/h3-4,7,10-13,15,17H,5-6,8-9,14,30H2,1-2H3,(H,31,33)
• InChIKey: RGMJDLMLIUTQGO-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 97.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.01
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)piperidin-1-yl]-[4-[[3-(2-chloro-5-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]methanone?

The IUPAC name of [4-(aminomethyl)piperidin-1-yl]-[4-[[3-(2-chloro-5-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]methanone (CID 146726536) is [4-(aminomethyl)piperidin-1-yl]-[4-[[3-(2-chloro-5-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]methanone.

What is the SMILES notation for [4-(aminomethyl)piperidin-1-yl]-[4-[[3-(2-chloro-5-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]methanone?

The canonical SMILES for [4-(aminomethyl)piperidin-1-yl]-[4-[[3-(2-chloro-5-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]methanone is COc1cc(Cl)c(-c2cnc3c(Nc4ccc(C(=O)N5CCC(CN)CC5)c(C)c4)nccn23)cc1F.

What is the InChIKey of [4-(aminomethyl)piperidin-1-yl]-[4-[[3-(2-chloro-5-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]methanone?

The InChIKey is RGMJDLMLIUTQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN6O2/c1-16-11-18(3-4-19(16)27(36)34-8-5-17(14-30)6-9-34)33-25-26-32-15-23(35(26)10-7-31-25)20-12-22(29)24(37-2)13-21(20)28/h3-4,7,10-13,15,17H,5-6,8-9,14,30H2,1-2H3,(H,31,33).

What are the key properties of [4-(aminomethyl)piperidin-1-yl]-[4-[[3-(2-chloro-5-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]methanone?

[4-(aminomethyl)piperidin-1-yl]-[4-[[3-(2-chloro-5-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]methanone has a molecular weight of 523.01 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(aminomethyl)piperidin-1-yl]-[4-[[3-(2-chloro-5-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]methanone is sourced from PubChem (CID 146726536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).