2-(4-methylpiperazin-1-yl)ethyl N-(3-methylphenyl)-N-[6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate

C30H37N7O2S — CID 121316046

IUPAC2-(4-methylpiperazin-1-yl)ethyl N-(3-methylphenyl)-N-[6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate
SMILESCSc1nc(N(C(=O)OCCN2CCN(C)CC2)c2cccc(C)c2)c2cnn(CC(C)c3ccccc3)c2n1
InChIInChI=1S/C30H37N7O2S/c1-22-9-8-12-25(19-22)37(30(38)39-18-17-35-15-13-34(3)14-16-35)28-26-20-31-36(27(26)32-29(33-28)40-4)21-23(2)24-10-6-5-7-11-24/h5-12,19-20,23H,13-18,21H2,1-4H3
InChIKeyOQIZUPPCSQTEGU-UHFFFAOYSA-N
MW559.74 g/mol
LogP5.18
Rot. Bonds9

About 2-(4-methylpiperazin-1-yl)ethyl N-(3-methylphenyl)-N-[6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate

2-(4-methylpiperazin-1-yl)ethyl N-(3-methylphenyl)-N-[6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate (PubChem CID 121316046) has the molecular formula C30H37N7O2S and a molecular weight of 559.74 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)ethyl N-(3-methylphenyl)-N-[6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)ethyl N-(3-methylphenyl)-N-[6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate
PubChem CID121316046
Molecular FormulaC30H37N7O2S
Molecular Weight559.74 g/mol
Exact Mass559.27
IUPAC Name2-(4-methylpiperazin-1-yl)ethyl N-(3-methylphenyl)-N-[6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate
SMILESCSc1nc(N(C(=O)OCCN2CCN(C)CC2)c2cccc(C)c2)c2cnn(CC(C)c3ccccc3)c2n1
InChIInChI=1S/C30H37N7O2S/c1-22-9-8-12-25(19-22)37(30(38)39-18-17-35-15-13-34(3)14-16-35)28-26-20-31-36(27(26)32-29(33-28)40-4)21-23(2)24-10-6-5-7-11-24/h5-12,19-20,23H,13-18,21H2,1-4H3
InChIKeyOQIZUPPCSQTEGU-UHFFFAOYSA-N
XLogP5.18
TPSA79.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.74
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)ethyl N-(3-methylphenyl)-N-[6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate?
The IUPAC name of 2-(4-methylpiperazin-1-yl)ethyl N-(3-methylphenyl)-N-[6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate (CID 121316046) is 2-(4-methylpiperazin-1-yl)ethyl N-(3-methylphenyl)-N-[6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)ethyl N-(3-methylphenyl)-N-[6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)ethyl N-(3-methylphenyl)-N-[6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate is CSc1nc(N(C(=O)OCCN2CCN(C)CC2)c2cccc(C)c2)c2cnn(CC(C)c3ccccc3)c2n1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)ethyl N-(3-methylphenyl)-N-[6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate?
The InChIKey is OQIZUPPCSQTEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O2S/c1-22-9-8-12-25(19-22)37(30(38)39-18-17-35-15-13-34(3)14-16-35)28-26-20-31-36(27(26)32-29(33-28)40-4)21-23(2)24-10-6-5-7-11-24/h5-12,19-20,23H,13-18,21H2,1-4H3.
What are the key properties of 2-(4-methylpiperazin-1-yl)ethyl N-(3-methylphenyl)-N-[6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate?
2-(4-methylpiperazin-1-yl)ethyl N-(3-methylphenyl)-N-[6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate has a molecular weight of 559.74 g/mol, XLogP of 5.18, 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-methylphenyl)-N-[6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 121316046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).