N-[4-[2-(chloromethyl)-5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]acetamide;N-[4-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(4-methylpiperazin-1-yl)methyl]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]acetamide;1-methylpiperazine

C52H63ClN18O2S2 — CID 158334395

About N-[4-[2-(chloromethyl)-5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]acetamide;N-[4-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(4-methylpiperazin-1-yl)methyl]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]acetamide;1-methylpiperazine

N-[4-[2-(chloromethyl)-5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]acetamide;N-[4-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(4-methylpiperazin-1-yl)methyl]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]acetamide;1-methylpiperazine (PubChem CID 158334395) has the molecular formula C52H63ClN18O2S2 and a molecular weight of 1071.79 g/mol. Its IUPAC name is N-[4-[2-(chloromethyl)-5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]acetamide;N-[4-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(4-methylpiperazin-1-yl)methyl]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]acetamide;1-methylpiperazine.

Molecular Properties

• Compound Name: N-[4-[2-(chloromethyl)-5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]acetamide;N-[4-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(4-methylpiperazin-1-yl)methyl]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]acetamide;1-methylpiperazine
• PubChem CID: 158334395
• Molecular Formula: C52H63ClN18O2S2
• Molecular Weight: 1071.79 g/mol
• Exact Mass: 1070.45
• IUPAC Name: N-[4-[2-(chloromethyl)-5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]acetamide;N-[4-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(4-methylpiperazin-1-yl)methyl]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]acetamide;1-methylpiperazine
• SMILES: CC(=O)Nc1ccc(Sc2cc3nc(CCl)cn3c(Nc3cc(C4CC4)[nH]n3)n2)cc1.CC(=O)Nc1ccc(Sc2cc3nc(CN4CCN(C)CC4)cn3c(Nc3cc(C4CC4)[nH]n3)n2)cc1.CN1CCNCC1
• InChI: InChI=1S/C26H31N9OS.C21H20ClN7OS.C5H12N2/c1-17(36)27-19-5-7-21(8-6-19)37-25-14-24-28-20(15-34-11-9-33(2)10-12-34)16-35(24)26(30-25)29-23-13-22(31-32-23)18-3-4-18;1-12(30)23-14-4-6-16(7-5-14)31-20-9-19-24-15(10-22)11-29(19)21(26-20)25-18-8-17(27-28-18)13-2-3-13;1-7-4-2-6-3-5-7/h5-8,13-14,16,18H,3-4,9-12,15H2,1-2H3,(H,27,36)(H2,29,30,31,32);4-9,11,13H,2-3,10H2,1H3,(H,23,30)(H2,25,26,27,28);6H,2-5H2,1H3
• InChIKey: GQKCDLIQGGRLCE-UHFFFAOYSA-N
• XLogP: 8.37
• TPSA: 221.75 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1071.79
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(chloromethyl)-5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]acetamide;N-[4-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(4-methylpiperazin-1-yl)methyl]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]acetamide;1-methylpiperazine?

The IUPAC name of N-[4-[2-(chloromethyl)-5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]acetamide;N-[4-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(4-methylpiperazin-1-yl)methyl]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]acetamide;1-methylpiperazine (CID 158334395) is N-[4-[2-(chloromethyl)-5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]acetamide;N-[4-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(4-methylpiperazin-1-yl)methyl]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]acetamide;1-methylpiperazine.

What is the SMILES notation for N-[4-[2-(chloromethyl)-5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]acetamide;N-[4-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(4-methylpiperazin-1-yl)methyl]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]acetamide;1-methylpiperazine?

The canonical SMILES for N-[4-[2-(chloromethyl)-5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]acetamide;N-[4-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(4-methylpiperazin-1-yl)methyl]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]acetamide;1-methylpiperazine is CC(=O)Nc1ccc(Sc2cc3nc(CCl)cn3c(Nc3cc(C4CC4)[nH]n3)n2)cc1.CC(=O)Nc1ccc(Sc2cc3nc(CN4CCN(C)CC4)cn3c(Nc3cc(C4CC4)[nH]n3)n2)cc1.CN1CCNCC1.

What is the InChIKey of N-[4-[2-(chloromethyl)-5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]acetamide;N-[4-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(4-methylpiperazin-1-yl)methyl]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]acetamide;1-methylpiperazine?

The InChIKey is GQKCDLIQGGRLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N9OS.C21H20ClN7OS.C5H12N2/c1-17(36)27-19-5-7-21(8-6-19)37-25-14-24-28-20(15-34-11-9-33(2)10-12-34)16-35(24)26(30-25)29-23-13-22(31-32-23)18-3-4-18;1-12(30)23-14-4-6-16(7-5-14)31-20-9-19-24-15(10-22)11-29(19)21(26-20)25-18-8-17(27-28-18)13-2-3-13;1-7-4-2-6-3-5-7/h5-8,13-14,16,18H,3-4,9-12,15H2,1-2H3,(H,27,36)(H2,29,30,31,32);4-9,11,13H,2-3,10H2,1H3,(H,23,30)(H2,25,26,27,28);6H,2-5H2,1H3.

What are the key properties of N-[4-[2-(chloromethyl)-5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]acetamide;N-[4-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(4-methylpiperazin-1-yl)methyl]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]acetamide;1-methylpiperazine?

N-[4-[2-(chloromethyl)-5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]acetamide;N-[4-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(4-methylpiperazin-1-yl)methyl]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]acetamide;1-methylpiperazine has a molecular weight of 1071.79 g/mol, XLogP of 8.37, 15 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(chloromethyl)-5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]acetamide;N-[4-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(4-methylpiperazin-1-yl)methyl]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]acetamide;1-methylpiperazine is sourced from PubChem (CID 158334395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).