[4-(aminomethyl)piperidin-1-yl]-[4-[[3-(2,3-difluoro-4-hex-5-en-3-yn-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]methanone

C32H32F2N6O2 — CID 163664241

About [4-(aminomethyl)piperidin-1-yl]-[4-[[3-(2,3-difluoro-4-hex-5-en-3-yn-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]methanone

[4-(aminomethyl)piperidin-1-yl]-[4-[[3-(2,3-difluoro-4-hex-5-en-3-yn-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]methanone (PubChem CID 163664241) has the molecular formula C32H32F2N6O2 and a molecular weight of 570.64 g/mol. Its IUPAC name is [4-(aminomethyl)piperidin-1-yl]-[4-[[3-(2,3-difluoro-4-hex-5-en-3-yn-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]methanone.

Molecular Properties

• Compound Name: [4-(aminomethyl)piperidin-1-yl]-[4-[[3-(2,3-difluoro-4-hex-5-en-3-yn-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]methanone
• PubChem CID: 163664241
• Molecular Formula: C32H32F2N6O2
• Molecular Weight: 570.64 g/mol
• Exact Mass: 570.26
• IUPAC Name: [4-(aminomethyl)piperidin-1-yl]-[4-[[3-(2,3-difluoro-4-hex-5-en-3-yn-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]methanone
• SMILES: C=CC#CC(C)Oc1ccc(-c2cnc3c(Nc4ccc(C(=O)N5CCC(CN)CC5)c(C)c4)nccn23)c(F)c1F
• InChI: InChI=1S/C32H32F2N6O2/c1-4-5-6-21(3)42-27-10-9-25(28(33)29(27)34)26-19-37-31-30(36-13-16-40(26)31)38-23-7-8-24(20(2)17-23)32(41)39-14-11-22(18-35)12-15-39/h4,7-10,13,16-17,19,21-22H,1,11-12,14-15,18,35H2,2-3H3,(H,36,38)
• InChIKey: IWZYWLBREITGGP-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 97.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.64
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)piperidin-1-yl]-[4-[[3-(2,3-difluoro-4-hex-5-en-3-yn-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]methanone?

The IUPAC name of [4-(aminomethyl)piperidin-1-yl]-[4-[[3-(2,3-difluoro-4-hex-5-en-3-yn-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]methanone (CID 163664241) is [4-(aminomethyl)piperidin-1-yl]-[4-[[3-(2,3-difluoro-4-hex-5-en-3-yn-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]methanone.

What is the SMILES notation for [4-(aminomethyl)piperidin-1-yl]-[4-[[3-(2,3-difluoro-4-hex-5-en-3-yn-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]methanone?

The canonical SMILES for [4-(aminomethyl)piperidin-1-yl]-[4-[[3-(2,3-difluoro-4-hex-5-en-3-yn-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]methanone is C=CC#CC(C)Oc1ccc(-c2cnc3c(Nc4ccc(C(=O)N5CCC(CN)CC5)c(C)c4)nccn23)c(F)c1F.

What is the InChIKey of [4-(aminomethyl)piperidin-1-yl]-[4-[[3-(2,3-difluoro-4-hex-5-en-3-yn-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]methanone?

The InChIKey is IWZYWLBREITGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F2N6O2/c1-4-5-6-21(3)42-27-10-9-25(28(33)29(27)34)26-19-37-31-30(36-13-16-40(26)31)38-23-7-8-24(20(2)17-23)32(41)39-14-11-22(18-35)12-15-39/h4,7-10,13,16-17,19,21-22H,1,11-12,14-15,18,35H2,2-3H3,(H,36,38).

What are the key properties of [4-(aminomethyl)piperidin-1-yl]-[4-[[3-(2,3-difluoro-4-hex-5-en-3-yn-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]methanone?

[4-(aminomethyl)piperidin-1-yl]-[4-[[3-(2,3-difluoro-4-hex-5-en-3-yn-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]methanone has a molecular weight of 570.64 g/mol, XLogP of 5.49, 7 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-(2,3-difluoro-4-hex-5-en-3-yn-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]methanone is sourced from PubChem (CID 163664241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).