methane;2-(4-methylpiperazin-1-yl)ethyl N-[1-[2-(4-bromophenyl)-2-chloroethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-phenylcarbamate;2-(4-methylpiperazin-1-yl)ethyl N-butyl-N-[1-(2-chloro-2-phenylethyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-yl]carbamate;2-(4-methylpiperazin-1-yl)ethyl N-[1-(2-chloro-2-phenylethyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-(2-phenylethyl)carbamate

C86H113BrCl3N21O6 — CID 162034594

About methane;2-(4-methylpiperazin-1-yl)ethyl N-[1-[2-(4-bromophenyl)-2-chloroethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-phenylcarbamate;2-(4-methylpiperazin-1-yl)ethyl N-butyl-N-[1-(2-chloro-2-phenylethyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-yl]carbamate;2-(4-methylpiperazin-1-yl)ethyl N-[1-(2-chloro-2-phenylethyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-(2-phenylethyl)carbamate

methane;2-(4-methylpiperazin-1-yl)ethyl N-[1-[2-(4-bromophenyl)-2-chloroethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-phenylcarbamate;2-(4-methylpiperazin-1-yl)ethyl N-butyl-N-[1-(2-chloro-2-phenylethyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-yl]carbamate;2-(4-methylpiperazin-1-yl)ethyl N-[1-(2-chloro-2-phenylethyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-(2-phenylethyl)carbamate (PubChem CID 162034594) has the molecular formula C86H113BrCl3N21O6 and a molecular weight of 1723.25 g/mol. Its IUPAC name is methane;2-(4-methylpiperazin-1-yl)ethyl N-[1-[2-(4-bromophenyl)-2-chloroethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-phenylcarbamate;2-(4-methylpiperazin-1-yl)ethyl N-butyl-N-[1-(2-chloro-2-phenylethyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-yl]carbamate;2-(4-methylpiperazin-1-yl)ethyl N-[1-(2-chloro-2-phenylethyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-(2-phenylethyl)carbamate.

Molecular Properties

• Compound Name: methane;2-(4-methylpiperazin-1-yl)ethyl N-[1-[2-(4-bromophenyl)-2-chloroethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-phenylcarbamate;2-(4-methylpiperazin-1-yl)ethyl N-butyl-N-[1-(2-chloro-2-phenylethyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-yl]carbamate;2-(4-methylpiperazin-1-yl)ethyl N-[1-(2-chloro-2-phenylethyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-(2-phenylethyl)carbamate
• PubChem CID: 162034594
• Molecular Formula: C86H113BrCl3N21O6
• Molecular Weight: 1723.25 g/mol
• Exact Mass: 1719.74
• IUPAC Name: methane;2-(4-methylpiperazin-1-yl)ethyl N-[1-[2-(4-bromophenyl)-2-chloroethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-phenylcarbamate;2-(4-methylpiperazin-1-yl)ethyl N-butyl-N-[1-(2-chloro-2-phenylethyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-yl]carbamate;2-(4-methylpiperazin-1-yl)ethyl N-[1-(2-chloro-2-phenylethyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-(2-phenylethyl)carbamate
• SMILES: C.C.C.CCCCN(C(=O)OCCN1CCN(C)CC1)c1nc(C)nc2c1cnn2CC(Cl)c1ccccc1.CN1CCN(CCOC(=O)N(c2ccccc2)c2ncnc3c2cnn3CC(Cl)c2ccc(Br)cc2)CC1.Cc1nc(N(CCc2ccccc2)C(=O)OCCN2CCN(C)CC2)c2cnn(CC(Cl)c3ccccc3)c2n1
• InChI: InChI=1S/C30H36ClN7O2.C27H29BrClN7O2.C26H36ClN7O2.3CH4/c1-23-33-28(26-21-32-38(29(26)34-23)22-27(31)25-11-7-4-8-12-25)37(14-13-24-9-5-3-6-10-24)30(39)40-20-19-36-17-15-35(2)16-18-36;1-33-11-13-34(14-12-33)15-16-38-27(37)36(22-5-3-2-4-6-22)26-23-17-32-35(25(23)30-19-31-26)18-24(29)20-7-9-21(28)10-8-20;1-4-5-11-33(26(35)36-17-16-32-14-12-31(3)13-15-32)24-22-18-28-34(25(22)30-20(2)29-24)19-23(27)21-9-7-6-8-10-21;;;/h3-12,21,27H,13-20,22H2,1-2H3;2-10,17,19,24H,11-16,18H2,1H3;6-10,18,23H,4-5,11-17,19H2,1-3H3;3*1H4
• InChIKey: YWMAQRWBOWLTFE-UHFFFAOYSA-N
• XLogP: 15.65
• TPSA: 238.86 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 28
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1723.25
LogP ≤ 5	15.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methane;2-(4-methylpiperazin-1-yl)ethyl N-[1-[2-(4-bromophenyl)-2-chloroethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-phenylcarbamate;2-(4-methylpiperazin-1-yl)ethyl N-butyl-N-[1-(2-chloro-2-phenylethyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-yl]carbamate;2-(4-methylpiperazin-1-yl)ethyl N-[1-(2-chloro-2-phenylethyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-(2-phenylethyl)carbamate?

The IUPAC name of methane;2-(4-methylpiperazin-1-yl)ethyl N-[1-[2-(4-bromophenyl)-2-chloroethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-phenylcarbamate;2-(4-methylpiperazin-1-yl)ethyl N-butyl-N-[1-(2-chloro-2-phenylethyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-yl]carbamate;2-(4-methylpiperazin-1-yl)ethyl N-[1-(2-chloro-2-phenylethyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-(2-phenylethyl)carbamate (CID 162034594) is methane;2-(4-methylpiperazin-1-yl)ethyl N-[1-[2-(4-bromophenyl)-2-chloroethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-phenylcarbamate;2-(4-methylpiperazin-1-yl)ethyl N-butyl-N-[1-(2-chloro-2-phenylethyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-yl]carbamate;2-(4-methylpiperazin-1-yl)ethyl N-[1-(2-chloro-2-phenylethyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-(2-phenylethyl)carbamate.

What is the SMILES notation for methane;2-(4-methylpiperazin-1-yl)ethyl N-[1-[2-(4-bromophenyl)-2-chloroethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-phenylcarbamate;2-(4-methylpiperazin-1-yl)ethyl N-butyl-N-[1-(2-chloro-2-phenylethyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-yl]carbamate;2-(4-methylpiperazin-1-yl)ethyl N-[1-(2-chloro-2-phenylethyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-(2-phenylethyl)carbamate?

The canonical SMILES for methane;2-(4-methylpiperazin-1-yl)ethyl N-[1-[2-(4-bromophenyl)-2-chloroethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-phenylcarbamate;2-(4-methylpiperazin-1-yl)ethyl N-butyl-N-[1-(2-chloro-2-phenylethyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-yl]carbamate;2-(4-methylpiperazin-1-yl)ethyl N-[1-(2-chloro-2-phenylethyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-(2-phenylethyl)carbamate is C.C.C.CCCCN(C(=O)OCCN1CCN(C)CC1)c1nc(C)nc2c1cnn2CC(Cl)c1ccccc1.CN1CCN(CCOC(=O)N(c2ccccc2)c2ncnc3c2cnn3CC(Cl)c2ccc(Br)cc2)CC1.Cc1nc(N(CCc2ccccc2)C(=O)OCCN2CCN(C)CC2)c2cnn(CC(Cl)c3ccccc3)c2n1.

What is the InChIKey of methane;2-(4-methylpiperazin-1-yl)ethyl N-[1-[2-(4-bromophenyl)-2-chloroethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-phenylcarbamate;2-(4-methylpiperazin-1-yl)ethyl N-butyl-N-[1-(2-chloro-2-phenylethyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-yl]carbamate;2-(4-methylpiperazin-1-yl)ethyl N-[1-(2-chloro-2-phenylethyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-(2-phenylethyl)carbamate?

The InChIKey is YWMAQRWBOWLTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN7O2.C27H29BrClN7O2.C26H36ClN7O2.3CH4/c1-23-33-28(26-21-32-38(29(26)34-23)22-27(31)25-11-7-4-8-12-25)37(14-13-24-9-5-3-6-10-24)30(39)40-20-19-36-17-15-35(2)16-18-36;1-33-11-13-34(14-12-33)15-16-38-27(37)36(22-5-3-2-4-6-22)26-23-17-32-35(25(23)30-19-31-26)18-24(29)20-7-9-21(28)10-8-20;1-4-5-11-33(26(35)36-17-16-32-14-12-31(3)13-15-32)24-22-18-28-34(25(22)30-20(2)29-24)19-23(27)21-9-7-6-8-10-21;;;/h3-12,21,27H,13-20,22H2,1-2H3;2-10,17,19,24H,11-16,18H2,1H3;6-10,18,23H,4-5,11-17,19H2,1-3H3;3*1H4.

What are the key properties of methane;2-(4-methylpiperazin-1-yl)ethyl N-[1-[2-(4-bromophenyl)-2-chloroethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-phenylcarbamate;2-(4-methylpiperazin-1-yl)ethyl N-butyl-N-[1-(2-chloro-2-phenylethyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-yl]carbamate;2-(4-methylpiperazin-1-yl)ethyl N-[1-(2-chloro-2-phenylethyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-(2-phenylethyl)carbamate?

methane;2-(4-methylpiperazin-1-yl)ethyl N-[1-[2-(4-bromophenyl)-2-chloroethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-phenylcarbamate;2-(4-methylpiperazin-1-yl)ethyl N-butyl-N-[1-(2-chloro-2-phenylethyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-yl]carbamate;2-(4-methylpiperazin-1-yl)ethyl N-[1-(2-chloro-2-phenylethyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-(2-phenylethyl)carbamate has a molecular weight of 1723.25 g/mol, XLogP of 15.65, 28 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for methane;2-(4-methylpiperazin-1-yl)ethyl N-[1-[2-(4-bromophenyl)-2-chloroethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-phenylcarbamate;2-(4-methylpiperazin-1-yl)ethyl N-butyl-N-[1-(2-chloro-2-phenylethyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-yl]carbamate;2-(4-methylpiperazin-1-yl)ethyl N-[1-(2-chloro-2-phenylethyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-(2-phenylethyl)carbamate is sourced from PubChem (CID 162034594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).