6-benzylsulfanyl-4-N,4-N,7-N,7-N-tetramethyl-2-piperazin-1-ylpteridine-4,7-diamine

C21H28N8S — CID 3024654

IUPAC6-benzylsulfanyl-4-N,4-N,7-N,7-N-tetramethyl-2-piperazin-1-ylpteridine-4,7-diamine
SMILESCN(C)c1nc2nc(N3CCNCC3)nc(N(C)C)c2nc1SCc1ccccc1
InChIInChI=1S/C21H28N8S/c1-27(2)18-16-17(25-21(26-18)29-12-10-22-11-13-29)24-19(28(3)4)20(23-16)30-14-15-8-6-5-7-9-15/h5-9,22H,10-14H2,1-4H3
InChIKeyFFICMHCVZYLUGN-UHFFFAOYSA-N
MW424.58 g/mol
LogP2.25
Rot. Bonds6

About 6-benzylsulfanyl-4-N,4-N,7-N,7-N-tetramethyl-2-piperazin-1-ylpteridine-4,7-diamine

6-benzylsulfanyl-4-N,4-N,7-N,7-N-tetramethyl-2-piperazin-1-ylpteridine-4,7-diamine (PubChem CID 3024654) has the molecular formula C21H28N8S and a molecular weight of 424.58 g/mol. Its IUPAC name is 6-benzylsulfanyl-4-N,4-N,7-N,7-N-tetramethyl-2-piperazin-1-ylpteridine-4,7-diamine.

Molecular Properties

Compound Name6-benzylsulfanyl-4-N,4-N,7-N,7-N-tetramethyl-2-piperazin-1-ylpteridine-4,7-diamine
PubChem CID3024654
Molecular FormulaC21H28N8S
Molecular Weight424.58 g/mol
Exact Mass424.22
IUPAC Name6-benzylsulfanyl-4-N,4-N,7-N,7-N-tetramethyl-2-piperazin-1-ylpteridine-4,7-diamine
SMILESCN(C)c1nc2nc(N3CCNCC3)nc(N(C)C)c2nc1SCc1ccccc1
InChIInChI=1S/C21H28N8S/c1-27(2)18-16-17(25-21(26-18)29-12-10-22-11-13-29)24-19(28(3)4)20(23-16)30-14-15-8-6-5-7-9-15/h5-9,22H,10-14H2,1-4H3
InChIKeyFFICMHCVZYLUGN-UHFFFAOYSA-N
XLogP2.25
TPSA73.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.58
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-benzylsulfanyl-4-N,4-N,7-N,7-N-tetramethyl-2-piperazin-1-ylpteridine-4,7-diamine?
The IUPAC name of 6-benzylsulfanyl-4-N,4-N,7-N,7-N-tetramethyl-2-piperazin-1-ylpteridine-4,7-diamine (CID 3024654) is 6-benzylsulfanyl-4-N,4-N,7-N,7-N-tetramethyl-2-piperazin-1-ylpteridine-4,7-diamine.
What is the SMILES notation for 6-benzylsulfanyl-4-N,4-N,7-N,7-N-tetramethyl-2-piperazin-1-ylpteridine-4,7-diamine?
The canonical SMILES for 6-benzylsulfanyl-4-N,4-N,7-N,7-N-tetramethyl-2-piperazin-1-ylpteridine-4,7-diamine is CN(C)c1nc2nc(N3CCNCC3)nc(N(C)C)c2nc1SCc1ccccc1.
What is the InChIKey of 6-benzylsulfanyl-4-N,4-N,7-N,7-N-tetramethyl-2-piperazin-1-ylpteridine-4,7-diamine?
The InChIKey is FFICMHCVZYLUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N8S/c1-27(2)18-16-17(25-21(26-18)29-12-10-22-11-13-29)24-19(28(3)4)20(23-16)30-14-15-8-6-5-7-9-15/h5-9,22H,10-14H2,1-4H3.
What are the key properties of 6-benzylsulfanyl-4-N,4-N,7-N,7-N-tetramethyl-2-piperazin-1-ylpteridine-4,7-diamine?
6-benzylsulfanyl-4-N,4-N,7-N,7-N-tetramethyl-2-piperazin-1-ylpteridine-4,7-diamine has a molecular weight of 424.58 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzylsulfanyl-4-N,4-N,7-N,7-N-tetramethyl-2-piperazin-1-ylpteridine-4,7-diamine is sourced from PubChem (CID 3024654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).