N-[4-[[2-[(4-methylpiperazin-1-yl)methyl]-5-[(5-methyl-1H-pyrazol-3-yl)amino]-8H-imidazo[1,2-a]pyrazin-7-yl]sulfanyl]phenyl]cyclopropanecarboxamide

C26H33N9OS — CID 173087463

About N-[4-[[2-[(4-methylpiperazin-1-yl)methyl]-5-[(5-methyl-1H-pyrazol-3-yl)amino]-8H-imidazo[1,2-a]pyrazin-7-yl]sulfanyl]phenyl]cyclopropanecarboxamide

N-[4-[[2-[(4-methylpiperazin-1-yl)methyl]-5-[(5-methyl-1H-pyrazol-3-yl)amino]-8H-imidazo[1,2-a]pyrazin-7-yl]sulfanyl]phenyl]cyclopropanecarboxamide (PubChem CID 173087463) has the molecular formula C26H33N9OS and a molecular weight of 519.68 g/mol. Its IUPAC name is N-[4-[[2-[(4-methylpiperazin-1-yl)methyl]-5-[(5-methyl-1H-pyrazol-3-yl)amino]-8H-imidazo[1,2-a]pyrazin-7-yl]sulfanyl]phenyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[4-[[2-[(4-methylpiperazin-1-yl)methyl]-5-[(5-methyl-1H-pyrazol-3-yl)amino]-8H-imidazo[1,2-a]pyrazin-7-yl]sulfanyl]phenyl]cyclopropanecarboxamide
• PubChem CID: 173087463
• Molecular Formula: C26H33N9OS
• Molecular Weight: 519.68 g/mol
• Exact Mass: 519.25
• IUPAC Name: N-[4-[[2-[(4-methylpiperazin-1-yl)methyl]-5-[(5-methyl-1H-pyrazol-3-yl)amino]-8H-imidazo[1,2-a]pyrazin-7-yl]sulfanyl]phenyl]cyclopropanecarboxamide
• SMILES: Cc1cc(NC2=CN(Sc3ccc(NC(=O)C4CC4)cc3)Cc3nc(CN4CCN(C)CC4)cn32)n[nH]1
• InChI: InChI=1S/C26H33N9OS/c1-18-13-23(31-30-18)29-25-17-34(37-22-7-5-20(6-8-22)28-26(36)19-3-4-19)16-24-27-21(15-35(24)25)14-33-11-9-32(2)10-12-33/h5-8,13,15,17,19H,3-4,9-12,14,16H2,1-2H3,(H,28,36)(H2,29,30,31)
• InChIKey: MVJCNCBVAKCVND-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 97.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.68
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[(4-methylpiperazin-1-yl)methyl]-5-[(5-methyl-1H-pyrazol-3-yl)amino]-8H-imidazo[1,2-a]pyrazin-7-yl]sulfanyl]phenyl]cyclopropanecarboxamide?

The IUPAC name of N-[4-[[2-[(4-methylpiperazin-1-yl)methyl]-5-[(5-methyl-1H-pyrazol-3-yl)amino]-8H-imidazo[1,2-a]pyrazin-7-yl]sulfanyl]phenyl]cyclopropanecarboxamide (CID 173087463) is N-[4-[[2-[(4-methylpiperazin-1-yl)methyl]-5-[(5-methyl-1H-pyrazol-3-yl)amino]-8H-imidazo[1,2-a]pyrazin-7-yl]sulfanyl]phenyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[4-[[2-[(4-methylpiperazin-1-yl)methyl]-5-[(5-methyl-1H-pyrazol-3-yl)amino]-8H-imidazo[1,2-a]pyrazin-7-yl]sulfanyl]phenyl]cyclopropanecarboxamide?

The canonical SMILES for N-[4-[[2-[(4-methylpiperazin-1-yl)methyl]-5-[(5-methyl-1H-pyrazol-3-yl)amino]-8H-imidazo[1,2-a]pyrazin-7-yl]sulfanyl]phenyl]cyclopropanecarboxamide is Cc1cc(NC2=CN(Sc3ccc(NC(=O)C4CC4)cc3)Cc3nc(CN4CCN(C)CC4)cn32)n[nH]1.

What is the InChIKey of N-[4-[[2-[(4-methylpiperazin-1-yl)methyl]-5-[(5-methyl-1H-pyrazol-3-yl)amino]-8H-imidazo[1,2-a]pyrazin-7-yl]sulfanyl]phenyl]cyclopropanecarboxamide?

The InChIKey is MVJCNCBVAKCVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N9OS/c1-18-13-23(31-30-18)29-25-17-34(37-22-7-5-20(6-8-22)28-26(36)19-3-4-19)16-24-27-21(15-35(24)25)14-33-11-9-32(2)10-12-33/h5-8,13,15,17,19H,3-4,9-12,14,16H2,1-2H3,(H,28,36)(H2,29,30,31).

What are the key properties of N-[4-[[2-[(4-methylpiperazin-1-yl)methyl]-5-[(5-methyl-1H-pyrazol-3-yl)amino]-8H-imidazo[1,2-a]pyrazin-7-yl]sulfanyl]phenyl]cyclopropanecarboxamide?

N-[4-[[2-[(4-methylpiperazin-1-yl)methyl]-5-[(5-methyl-1H-pyrazol-3-yl)amino]-8H-imidazo[1,2-a]pyrazin-7-yl]sulfanyl]phenyl]cyclopropanecarboxamide has a molecular weight of 519.68 g/mol, XLogP of 3.40, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-[(4-methylpiperazin-1-yl)methyl]-5-[(5-methyl-1H-pyrazol-3-yl)amino]-8H-imidazo[1,2-a]pyrazin-7-yl]sulfanyl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 173087463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).