3-(1H-indol-5-yl)-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine;methane;2-(4-methylpiperazin-1-yl)ethyl N-benzyl-N-[1-(2-chloro-2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;2-(4-methylpiperazin-1-yl)ethyl N-[1-[2-(4-bromophenyl)-2-chloroethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-chlorophenyl)methyl]carbamate

C80H90BrCl3N20O4 — CID 158371620

About 3-(1H-indol-5-yl)-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine;methane;2-(4-methylpiperazin-1-yl)ethyl N-benzyl-N-[1-(2-chloro-2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;2-(4-methylpiperazin-1-yl)ethyl N-[1-[2-(4-bromophenyl)-2-chloroethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-chlorophenyl)methyl]carbamate

3-(1H-indol-5-yl)-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine;methane;2-(4-methylpiperazin-1-yl)ethyl N-benzyl-N-[1-(2-chloro-2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;2-(4-methylpiperazin-1-yl)ethyl N-[1-[2-(4-bromophenyl)-2-chloroethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-chlorophenyl)methyl]carbamate (PubChem CID 158371620) has the molecular formula C80H90BrCl3N20O4 and a molecular weight of 1582.00 g/mol. Its IUPAC name is 3-(1H-indol-5-yl)-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine;methane;2-(4-methylpiperazin-1-yl)ethyl N-benzyl-N-[1-(2-chloro-2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;2-(4-methylpiperazin-1-yl)ethyl N-[1-[2-(4-bromophenyl)-2-chloroethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-chlorophenyl)methyl]carbamate.

Molecular Properties

• Compound Name: 3-(1H-indol-5-yl)-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine;methane;2-(4-methylpiperazin-1-yl)ethyl N-benzyl-N-[1-(2-chloro-2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;2-(4-methylpiperazin-1-yl)ethyl N-[1-[2-(4-bromophenyl)-2-chloroethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-chlorophenyl)methyl]carbamate
• PubChem CID: 158371620
• Molecular Formula: C80H90BrCl3N20O4
• Molecular Weight: 1582.00 g/mol
• Exact Mass: 1578.57
• IUPAC Name: 3-(1H-indol-5-yl)-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine;methane;2-(4-methylpiperazin-1-yl)ethyl N-benzyl-N-[1-(2-chloro-2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;2-(4-methylpiperazin-1-yl)ethyl N-[1-[2-(4-bromophenyl)-2-chloroethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-chlorophenyl)methyl]carbamate
• SMILES: C.C.CC(Cn1nc(-c2ccc3[nH]ccc3c2)c2c(N)ncnc21)c1ccccc1.CN1CCN(CCOC(=O)N(Cc2ccccc2)c2ncnc3c2cnn3CC(Cl)c2ccccc2)CC1.CN1CCN(CCOC(=O)N(Cc2ccccc2Cl)c2ncnc3c2cnn3CC(Cl)c2ccc(Br)cc2)CC1
• InChI: InChI=1S/C28H30BrCl2N7O2.C28H32ClN7O2.C22H20N6.2CH4/c1-35-10-12-36(13-11-35)14-15-40-28(39)37(17-21-4-2-3-5-24(21)30)26-23-16-34-38(27(23)33-19-32-26)18-25(31)20-6-8-22(29)9-7-20;1-33-12-14-34(15-13-33)16-17-38-28(37)35(19-22-8-4-2-5-9-22)26-24-18-32-36(27(24)31-21-30-26)20-25(29)23-10-6-3-7-11-23;1-14(15-5-3-2-4-6-15)12-28-22-19(21(23)25-13-26-22)20(27-28)17-7-8-18-16(11-17)9-10-24-18;;/h2-9,16,19,25H,10-15,17-18H2,1H3;2-11,18,21,25H,12-17,19-20H2,1H3;2-11,13-14,24H,12H2,1H3,(H2,23,25,26);2*1H4
• InChIKey: GURINQWOJAEVTP-UHFFFAOYSA-N
• XLogP: 15.44
• TPSA: 244.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 22
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1582.00
LogP ≤ 5	15.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-5-yl)-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine;methane;2-(4-methylpiperazin-1-yl)ethyl N-benzyl-N-[1-(2-chloro-2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;2-(4-methylpiperazin-1-yl)ethyl N-[1-[2-(4-bromophenyl)-2-chloroethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-chlorophenyl)methyl]carbamate?

The IUPAC name of 3-(1H-indol-5-yl)-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine;methane;2-(4-methylpiperazin-1-yl)ethyl N-benzyl-N-[1-(2-chloro-2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;2-(4-methylpiperazin-1-yl)ethyl N-[1-[2-(4-bromophenyl)-2-chloroethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-chlorophenyl)methyl]carbamate (CID 158371620) is 3-(1H-indol-5-yl)-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine;methane;2-(4-methylpiperazin-1-yl)ethyl N-benzyl-N-[1-(2-chloro-2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;2-(4-methylpiperazin-1-yl)ethyl N-[1-[2-(4-bromophenyl)-2-chloroethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-chlorophenyl)methyl]carbamate.

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

The canonical SMILES for 3-(1H-indol-5-yl)-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine;methane;2-(4-methylpiperazin-1-yl)ethyl N-benzyl-N-[1-(2-chloro-2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;2-(4-methylpiperazin-1-yl)ethyl N-[1-[2-(4-bromophenyl)-2-chloroethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-chlorophenyl)methyl]carbamate is C.C.CC(Cn1nc(-c2ccc3[nH]ccc3c2)c2c(N)ncnc21)c1ccccc1.CN1CCN(CCOC(=O)N(Cc2ccccc2)c2ncnc3c2cnn3CC(Cl)c2ccccc2)CC1.CN1CCN(CCOC(=O)N(Cc2ccccc2Cl)c2ncnc3c2cnn3CC(Cl)c2ccc(Br)cc2)CC1.

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

The InChIKey is GURINQWOJAEVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrCl2N7O2.C28H32ClN7O2.C22H20N6.2CH4/c1-35-10-12-36(13-11-35)14-15-40-28(39)37(17-21-4-2-3-5-24(21)30)26-23-16-34-38(27(23)33-19-32-26)18-25(31)20-6-8-22(29)9-7-20;1-33-12-14-34(15-13-33)16-17-38-28(37)35(19-22-8-4-2-5-9-22)26-24-18-32-36(27(24)31-21-30-26)20-25(29)23-10-6-3-7-11-23;1-14(15-5-3-2-4-6-15)12-28-22-19(21(23)25-13-26-22)20(27-28)17-7-8-18-16(11-17)9-10-24-18;;/h2-9,16,19,25H,10-15,17-18H2,1H3;2-11,18,21,25H,12-17,19-20H2,1H3;2-11,13-14,24H,12H2,1H3,(H2,23,25,26);2*1H4.

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

3-(1H-indol-5-yl)-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine;methane;2-(4-methylpiperazin-1-yl)ethyl N-benzyl-N-[1-(2-chloro-2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;2-(4-methylpiperazin-1-yl)ethyl N-[1-[2-(4-bromophenyl)-2-chloroethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-chlorophenyl)methyl]carbamate has a molecular weight of 1582.00 g/mol, XLogP of 15.44, 22 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1H-indol-5-yl)-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine;methane;2-(4-methylpiperazin-1-yl)ethyl N-benzyl-N-[1-(2-chloro-2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;2-(4-methylpiperazin-1-yl)ethyl N-[1-[2-(4-bromophenyl)-2-chloroethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-chlorophenyl)methyl]carbamate is sourced from PubChem (CID 158371620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).