[4-[(2R)-2-(aminomethyl)morpholine-4-carbonyl]piperazin-1-yl]-[4-[[3-[2-chloro-3-fluoro-4-(methylaminomethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]methanone

C32H37ClFN9O4 — CID 167303363

About [4-[(2R)-2-(aminomethyl)morpholine-4-carbonyl]piperazin-1-yl]-[4-[[3-[2-chloro-3-fluoro-4-(methylaminomethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]methanone

[4-[(2R)-2-(aminomethyl)morpholine-4-carbonyl]piperazin-1-yl]-[4-[[3-[2-chloro-3-fluoro-4-(methylaminomethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]methanone (PubChem CID 167303363) has the molecular formula C32H37ClFN9O4 and a molecular weight of 666.16 g/mol. Its IUPAC name is [4-[(2R)-2-(aminomethyl)morpholine-4-carbonyl]piperazin-1-yl]-[4-[[3-[2-chloro-3-fluoro-4-(methylaminomethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]methanone.

Molecular Properties

• Compound Name: [4-[(2R)-2-(aminomethyl)morpholine-4-carbonyl]piperazin-1-yl]-[4-[[3-[2-chloro-3-fluoro-4-(methylaminomethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]methanone
• PubChem CID: 167303363
• Molecular Formula: C32H37ClFN9O4
• Molecular Weight: 666.16 g/mol
• Exact Mass: 665.26
• IUPAC Name: [4-[(2R)-2-(aminomethyl)morpholine-4-carbonyl]piperazin-1-yl]-[4-[[3-[2-chloro-3-fluoro-4-(methylaminomethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]methanone
• SMILES: CNCOc1ccc(-c2cnc3c(Nc4ccc(C(=O)N5CCN(C(=O)N6CCO[C@H](CN)C6)CC5)c(C)c4)nccn23)c(Cl)c1F
• InChI: InChI=1S/C32H37ClFN9O4/c1-20-15-21(3-4-23(20)31(44)40-9-11-41(12-10-40)32(45)42-13-14-46-22(16-35)18-42)39-29-30-38-17-25(43(30)8-7-37-29)24-5-6-26(47-19-36-2)28(34)27(24)33/h3-8,15,17,22,36H,9-14,16,18-19,35H2,1-2H3,(H,37,39)/t22-/m1/s1
• InChIKey: ADLSNVSIXONUQO-JOCHJYFZSA-N
• XLogP: 3.33
• TPSA: 142.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.16
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-2-(aminomethyl)morpholine-4-carbonyl]piperazin-1-yl]-[4-[[3-[2-chloro-3-fluoro-4-(methylaminomethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]methanone?

The IUPAC name of [4-[(2R)-2-(aminomethyl)morpholine-4-carbonyl]piperazin-1-yl]-[4-[[3-[2-chloro-3-fluoro-4-(methylaminomethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]methanone (CID 167303363) is [4-[(2R)-2-(aminomethyl)morpholine-4-carbonyl]piperazin-1-yl]-[4-[[3-[2-chloro-3-fluoro-4-(methylaminomethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]methanone.

What is the SMILES notation for [4-[(2R)-2-(aminomethyl)morpholine-4-carbonyl]piperazin-1-yl]-[4-[[3-[2-chloro-3-fluoro-4-(methylaminomethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]methanone?

The canonical SMILES for [4-[(2R)-2-(aminomethyl)morpholine-4-carbonyl]piperazin-1-yl]-[4-[[3-[2-chloro-3-fluoro-4-(methylaminomethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]methanone is CNCOc1ccc(-c2cnc3c(Nc4ccc(C(=O)N5CCN(C(=O)N6CCO[C@H](CN)C6)CC5)c(C)c4)nccn23)c(Cl)c1F.

What is the InChIKey of [4-[(2R)-2-(aminomethyl)morpholine-4-carbonyl]piperazin-1-yl]-[4-[[3-[2-chloro-3-fluoro-4-(methylaminomethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]methanone?

The InChIKey is ADLSNVSIXONUQO-JOCHJYFZSA-N. The full InChI is InChI=1S/C32H37ClFN9O4/c1-20-15-21(3-4-23(20)31(44)40-9-11-41(12-10-40)32(45)42-13-14-46-22(16-35)18-42)39-29-30-38-17-25(43(30)8-7-37-29)24-5-6-26(47-19-36-2)28(34)27(24)33/h3-8,15,17,22,36H,9-14,16,18-19,35H2,1-2H3,(H,37,39)/t22-/m1/s1.

What are the key properties of [4-[(2R)-2-(aminomethyl)morpholine-4-carbonyl]piperazin-1-yl]-[4-[[3-[2-chloro-3-fluoro-4-(methylaminomethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]methanone?

[4-[(2R)-2-(aminomethyl)morpholine-4-carbonyl]piperazin-1-yl]-[4-[[3-[2-chloro-3-fluoro-4-(methylaminomethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]methanone has a molecular weight of 666.16 g/mol, XLogP of 3.33, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2R)-2-(aminomethyl)morpholine-4-carbonyl]piperazin-1-yl]-[4-[[3-[2-chloro-3-fluoro-4-(methylaminomethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]methanone is sourced from PubChem (CID 167303363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).