2-(4-methylpiperazin-1-yl)ethyl N-(3-chlorophenyl)-N-[1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]carbamate

C28H31Cl2N7O2S — CID 121316023

IUPAC2-(4-methylpiperazin-1-yl)ethyl N-(3-chlorophenyl)-N-[1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]carbamate
SMILESCSc1nc(N(C(=O)OCCN2CCN(C)CC2)c2cccc(Cl)c2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIInChI=1S/C28H31Cl2N7O2S/c1-34-11-13-35(14-12-34)15-16-39-28(38)37(22-10-6-9-21(29)17-22)26-23-18-31-36(25(23)32-27(33-26)40-2)19-24(30)20-7-4-3-5-8-20/h3-10,17-18,24H,11-16,19H2,1-2H3
InChIKeyPHZNEXIQOLYTSB-UHFFFAOYSA-N
MW600.58 g/mol
LogP5.70
Rot. Bonds9

About 2-(4-methylpiperazin-1-yl)ethyl N-(3-chlorophenyl)-N-[1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]carbamate

2-(4-methylpiperazin-1-yl)ethyl N-(3-chlorophenyl)-N-[1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]carbamate (PubChem CID 121316023) has the molecular formula C28H31Cl2N7O2S and a molecular weight of 600.58 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)ethyl N-(3-chlorophenyl)-N-[1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]carbamate.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)ethyl N-(3-chlorophenyl)-N-[1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]carbamate
PubChem CID121316023
Molecular FormulaC28H31Cl2N7O2S
Molecular Weight600.58 g/mol
Exact Mass599.16
IUPAC Name2-(4-methylpiperazin-1-yl)ethyl N-(3-chlorophenyl)-N-[1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]carbamate
SMILESCSc1nc(N(C(=O)OCCN2CCN(C)CC2)c2cccc(Cl)c2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIInChI=1S/C28H31Cl2N7O2S/c1-34-11-13-35(14-12-34)15-16-39-28(38)37(22-10-6-9-21(29)17-22)26-23-18-31-36(25(23)32-27(33-26)40-2)19-24(30)20-7-4-3-5-8-20/h3-10,17-18,24H,11-16,19H2,1-2H3
InChIKeyPHZNEXIQOLYTSB-UHFFFAOYSA-N
XLogP5.70
TPSA79.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.58
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)ethyl N-(3-chlorophenyl)-N-[1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]carbamate?
The IUPAC name of 2-(4-methylpiperazin-1-yl)ethyl N-(3-chlorophenyl)-N-[1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]carbamate (CID 121316023) is 2-(4-methylpiperazin-1-yl)ethyl N-(3-chlorophenyl)-N-[1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]carbamate.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)ethyl N-(3-chlorophenyl)-N-[1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]carbamate?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)ethyl N-(3-chlorophenyl)-N-[1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]carbamate is CSc1nc(N(C(=O)OCCN2CCN(C)CC2)c2cccc(Cl)c2)c2cnn(CC(Cl)c3ccccc3)c2n1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)ethyl N-(3-chlorophenyl)-N-[1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]carbamate?
The InChIKey is PHZNEXIQOLYTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2N7O2S/c1-34-11-13-35(14-12-34)15-16-39-28(38)37(22-10-6-9-21(29)17-22)26-23-18-31-36(25(23)32-27(33-26)40-2)19-24(30)20-7-4-3-5-8-20/h3-10,17-18,24H,11-16,19H2,1-2H3.
What are the key properties of 2-(4-methylpiperazin-1-yl)ethyl N-(3-chlorophenyl)-N-[1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]carbamate?
2-(4-methylpiperazin-1-yl)ethyl N-(3-chlorophenyl)-N-[1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]carbamate has a molecular weight of 600.58 g/mol, XLogP of 5.70, 9 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-(3-chlorophenyl)-N-[1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 121316023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).