methane;2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[6-methyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;2-(4-methylpiperazin-1-yl)ethyl N-(3-chlorophenyl)-N-[6-methyl-1-(2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate

C93H118Br2Cl2N22O7S — CID 159037077

About methane;2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[6-methyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;2-(4-methylpiperazin-1-yl)ethyl N-(3-chlorophenyl)-N-[6-methyl-1-(2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate

methane;2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[6-methyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;2-(4-methylpiperazin-1-yl)ethyl N-(3-chlorophenyl)-N-[6-methyl-1-(2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate (PubChem CID 159037077) has the molecular formula C93H118Br2Cl2N22O7S and a molecular weight of 1918.89 g/mol. Its IUPAC name is methane;2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[6-methyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;2-(4-methylpiperazin-1-yl)ethyl N-(3-chlorophenyl)-N-[6-methyl-1-(2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate.

Molecular Properties

• Compound Name: methane;2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[6-methyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;2-(4-methylpiperazin-1-yl)ethyl N-(3-chlorophenyl)-N-[6-methyl-1-(2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate
• PubChem CID: 159037077
• Molecular Formula: C93H118Br2Cl2N22O7S
• Molecular Weight: 1918.89 g/mol
• Exact Mass: 1914.70
• IUPAC Name: methane;2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[6-methyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;2-(4-methylpiperazin-1-yl)ethyl N-(3-chlorophenyl)-N-[6-methyl-1-(2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate
• SMILES: C.C.C.CN1CCN(CCOC(=O)N(c2cccc(Br)c2)c2nc(SCCN3CCOCC3)nc3c2cnn3CC(Cl)c2ccccc2)CC1.Cc1nc(N(C(=O)OCCN2CCN(C)CC2)c2cccc(Br)c2)c2cnn(CC(C)c3ccccc3)c2n1.Cc1nc(N(C(=O)OCCN2CCN(C)CC2)c2cccc(Cl)c2)c2cnn(CCc3ccccc3)c2n1
• InChI: InChI=1S/C33H40BrClN8O3S.C29H34BrN7O2.C28H32ClN7O2.3CH4/c1-39-10-12-40(13-11-39)16-20-46-33(44)43(27-9-5-8-26(34)22-27)31-28-23-36-42(24-29(35)25-6-3-2-4-7-25)30(28)37-32(38-31)47-21-17-41-14-18-45-19-15-41;1-21(23-8-5-4-6-9-23)20-36-27-26(19-31-36)28(33-22(2)32-27)37(25-11-7-10-24(30)18-25)29(38)39-17-16-35-14-12-34(3)13-15-35;1-21-31-26-25(20-30-35(26)12-11-22-7-4-3-5-8-22)27(32-21)36(24-10-6-9-23(29)19-24)28(37)38-18-17-34-15-13-33(2)14-16-34;;;/h2-9,22-23,29H,10-21,24H2,1H3;4-11,18-19,21H,12-17,20H2,1-3H3;3-10,19-20H,11-18H2,1-2H3;3*1H4
• InChIKey: JVOYAWNREKCVOW-UHFFFAOYSA-N
• XLogP: 17.20
• TPSA: 251.33 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 28
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1918.89
LogP ≤ 5	17.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

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-(3-bromophenyl)-N-[1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[6-methyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;2-(4-methylpiperazin-1-yl)ethyl N-(3-chlorophenyl)-N-[6-methyl-1-(2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate?

The IUPAC name of methane;2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[6-methyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;2-(4-methylpiperazin-1-yl)ethyl N-(3-chlorophenyl)-N-[6-methyl-1-(2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate (CID 159037077) is methane;2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[6-methyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;2-(4-methylpiperazin-1-yl)ethyl N-(3-chlorophenyl)-N-[6-methyl-1-(2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate.

What is the SMILES notation for methane;2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[6-methyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;2-(4-methylpiperazin-1-yl)ethyl N-(3-chlorophenyl)-N-[6-methyl-1-(2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate?

The canonical SMILES for methane;2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[6-methyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;2-(4-methylpiperazin-1-yl)ethyl N-(3-chlorophenyl)-N-[6-methyl-1-(2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate is C.C.C.CN1CCN(CCOC(=O)N(c2cccc(Br)c2)c2nc(SCCN3CCOCC3)nc3c2cnn3CC(Cl)c2ccccc2)CC1.Cc1nc(N(C(=O)OCCN2CCN(C)CC2)c2cccc(Br)c2)c2cnn(CC(C)c3ccccc3)c2n1.Cc1nc(N(C(=O)OCCN2CCN(C)CC2)c2cccc(Cl)c2)c2cnn(CCc3ccccc3)c2n1.

What is the InChIKey of methane;2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[6-methyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;2-(4-methylpiperazin-1-yl)ethyl N-(3-chlorophenyl)-N-[6-methyl-1-(2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate?

The InChIKey is JVOYAWNREKCVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40BrClN8O3S.C29H34BrN7O2.C28H32ClN7O2.3CH4/c1-39-10-12-40(13-11-39)16-20-46-33(44)43(27-9-5-8-26(34)22-27)31-28-23-36-42(24-29(35)25-6-3-2-4-7-25)30(28)37-32(38-31)47-21-17-41-14-18-45-19-15-41;1-21(23-8-5-4-6-9-23)20-36-27-26(19-31-36)28(33-22(2)32-27)37(25-11-7-10-24(30)18-25)29(38)39-17-16-35-14-12-34(3)13-15-35;1-21-31-26-25(20-30-35(26)12-11-22-7-4-3-5-8-22)27(32-21)36(24-10-6-9-23(29)19-24)28(37)38-18-17-34-15-13-33(2)14-16-34;;;/h2-9,22-23,29H,10-21,24H2,1H3;4-11,18-19,21H,12-17,20H2,1-3H3;3-10,19-20H,11-18H2,1-2H3;3*1H4.

What are the key properties of methane;2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[6-methyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;2-(4-methylpiperazin-1-yl)ethyl N-(3-chlorophenyl)-N-[6-methyl-1-(2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate?

methane;2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[6-methyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;2-(4-methylpiperazin-1-yl)ethyl N-(3-chlorophenyl)-N-[6-methyl-1-(2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate has a molecular weight of 1918.89 g/mol, XLogP of 17.20, 28 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for methane;2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[6-methyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;2-(4-methylpiperazin-1-yl)ethyl N-(3-chlorophenyl)-N-[6-methyl-1-(2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 159037077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).