8-methylsulfanyl-2-piperazin-1-yl-4-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidine

C15H21N7S — CID 10404462

IUPAC8-methylsulfanyl-2-piperazin-1-yl-4-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidine
SMILESCSc1ncnc2c(N3CCCC3)nc(N3CCNCC3)nc12
InChIInChI=1S/C15H21N7S/c1-23-14-12-11(17-10-18-14)13(21-6-2-3-7-21)20-15(19-12)22-8-4-16-5-9-22/h10,16H,2-9H2,1H3
InChIKeyRUNCHCBMWVYEMR-UHFFFAOYSA-N
MW331.45 g/mol
LogP1.15
Rot. Bonds3

About 8-methylsulfanyl-2-piperazin-1-yl-4-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidine

8-methylsulfanyl-2-piperazin-1-yl-4-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidine (PubChem CID 10404462) has the molecular formula C15H21N7S and a molecular weight of 331.45 g/mol. Its IUPAC name is 8-methylsulfanyl-2-piperazin-1-yl-4-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidine.

Molecular Properties

Compound Name8-methylsulfanyl-2-piperazin-1-yl-4-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidine
PubChem CID10404462
Molecular FormulaC15H21N7S
Molecular Weight331.45 g/mol
Exact Mass331.16
IUPAC Name8-methylsulfanyl-2-piperazin-1-yl-4-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidine
SMILESCSc1ncnc2c(N3CCCC3)nc(N3CCNCC3)nc12
InChIInChI=1S/C15H21N7S/c1-23-14-12-11(17-10-18-14)13(21-6-2-3-7-21)20-15(19-12)22-8-4-16-5-9-22/h10,16H,2-9H2,1H3
InChIKeyRUNCHCBMWVYEMR-UHFFFAOYSA-N
XLogP1.15
TPSA70.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.45
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 8-methylsulfanyl-2-piperazin-1-yl-4-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidine 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 8-methylsulfanyl-2-piperazin-1-yl-4-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidine?
The IUPAC name of 8-methylsulfanyl-2-piperazin-1-yl-4-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidine (CID 10404462) is 8-methylsulfanyl-2-piperazin-1-yl-4-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidine.
What is the SMILES notation for 8-methylsulfanyl-2-piperazin-1-yl-4-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidine?
The canonical SMILES for 8-methylsulfanyl-2-piperazin-1-yl-4-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidine is CSc1ncnc2c(N3CCCC3)nc(N3CCNCC3)nc12.
What is the InChIKey of 8-methylsulfanyl-2-piperazin-1-yl-4-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidine?
The InChIKey is RUNCHCBMWVYEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N7S/c1-23-14-12-11(17-10-18-14)13(21-6-2-3-7-21)20-15(19-12)22-8-4-16-5-9-22/h10,16H,2-9H2,1H3.
What are the key properties of 8-methylsulfanyl-2-piperazin-1-yl-4-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidine?
8-methylsulfanyl-2-piperazin-1-yl-4-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidine has a molecular weight of 331.45 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methylsulfanyl-2-piperazin-1-yl-4-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidine is sourced from PubChem (CID 10404462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).