2-(4-methylpiperazin-1-yl)ethyl N-[1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]-N-(2-phenylethyl)carbamate

C30H36ClN7O2S — CID 121316091

IUPAC2-(4-methylpiperazin-1-yl)ethyl N-[1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]-N-(2-phenylethyl)carbamate
SMILESCSc1nc(N(CCc2ccccc2)C(=O)OCCN2CCN(C)CC2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIInChI=1S/C30H36ClN7O2S/c1-35-15-17-36(18-16-35)19-20-40-30(39)37(14-13-23-9-5-3-6-10-23)27-25-21-32-38(28(25)34-29(33-27)41-2)22-26(31)24-11-7-4-8-12-24/h3-12,21,26H,13-20,22H2,1-2H3
InChIKeyZGSCAJRARQXTCZ-UHFFFAOYSA-N
MW594.19 g/mol
LogP4.96
Rot. Bonds11

About 2-(4-methylpiperazin-1-yl)ethyl N-[1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]-N-(2-phenylethyl)carbamate

2-(4-methylpiperazin-1-yl)ethyl N-[1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]-N-(2-phenylethyl)carbamate (PubChem CID 121316091) has the molecular formula C30H36ClN7O2S and a molecular weight of 594.19 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)ethyl N-[1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]-N-(2-phenylethyl)carbamate.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)ethyl N-[1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]-N-(2-phenylethyl)carbamate
PubChem CID121316091
Molecular FormulaC30H36ClN7O2S
Molecular Weight594.19 g/mol
Exact Mass593.23
IUPAC Name2-(4-methylpiperazin-1-yl)ethyl N-[1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]-N-(2-phenylethyl)carbamate
SMILESCSc1nc(N(CCc2ccccc2)C(=O)OCCN2CCN(C)CC2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIInChI=1S/C30H36ClN7O2S/c1-35-15-17-36(18-16-35)19-20-40-30(39)37(14-13-23-9-5-3-6-10-23)27-25-21-32-38(28(25)34-29(33-27)41-2)22-26(31)24-11-7-4-8-12-24/h3-12,21,26H,13-20,22H2,1-2H3
InChIKeyZGSCAJRARQXTCZ-UHFFFAOYSA-N
XLogP4.96
TPSA79.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.19
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-(4-methylpiperazin-1-yl)ethyl N-[1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]-N-(2-phenylethyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)ethyl N-[1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]-N-(2-phenylethyl)carbamate?
The IUPAC name of 2-(4-methylpiperazin-1-yl)ethyl N-[1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]-N-(2-phenylethyl)carbamate (CID 121316091) is 2-(4-methylpiperazin-1-yl)ethyl N-[1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]-N-(2-phenylethyl)carbamate.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)ethyl N-[1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]-N-(2-phenylethyl)carbamate?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)ethyl N-[1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]-N-(2-phenylethyl)carbamate is CSc1nc(N(CCc2ccccc2)C(=O)OCCN2CCN(C)CC2)c2cnn(CC(Cl)c3ccccc3)c2n1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)ethyl N-[1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]-N-(2-phenylethyl)carbamate?
The InChIKey is ZGSCAJRARQXTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN7O2S/c1-35-15-17-36(18-16-35)19-20-40-30(39)37(14-13-23-9-5-3-6-10-23)27-25-21-32-38(28(25)34-29(33-27)41-2)22-26(31)24-11-7-4-8-12-24/h3-12,21,26H,13-20,22H2,1-2H3.
What are the key properties of 2-(4-methylpiperazin-1-yl)ethyl N-[1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]-N-(2-phenylethyl)carbamate?
2-(4-methylpiperazin-1-yl)ethyl N-[1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]-N-(2-phenylethyl)carbamate has a molecular weight of 594.19 g/mol, XLogP of 4.96, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)ethyl N-[1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]-N-(2-phenylethyl)carbamate is sourced from PubChem (CID 121316091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).