4-[8-(2-phenylethylsulfanyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide

C22H27N7OS2 — CID 3036794

IUPAC4-[8-(2-phenylethylsulfanyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide
SMILESO=S1CCN(c2nc(N3CCNCC3)nc3c(SCCc4ccccc4)ncnc23)CC1
InChIInChI=1S/C22H27N7OS2/c30-32-14-11-28(12-15-32)20-18-19(26-22(27-20)29-9-7-23-8-10-29)21(25-16-24-18)31-13-6-17-4-2-1-3-5-17/h1-5,16,23H,6-15H2
InChIKeySFLXZGLWKMACEP-UHFFFAOYSA-N
MW469.64 g/mol
LogP1.73
Rot. Bonds6

About 4-[8-(2-phenylethylsulfanyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide

4-[8-(2-phenylethylsulfanyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide (PubChem CID 3036794) has the molecular formula C22H27N7OS2 and a molecular weight of 469.64 g/mol. Its IUPAC name is 4-[8-(2-phenylethylsulfanyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide.

Molecular Properties

Compound Name4-[8-(2-phenylethylsulfanyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide
PubChem CID3036794
Molecular FormulaC22H27N7OS2
Molecular Weight469.64 g/mol
Exact Mass469.17
IUPAC Name4-[8-(2-phenylethylsulfanyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide
SMILESO=S1CCN(c2nc(N3CCNCC3)nc3c(SCCc4ccccc4)ncnc23)CC1
InChIInChI=1S/C22H27N7OS2/c30-32-14-11-28(12-15-32)20-18-19(26-22(27-20)29-9-7-23-8-10-29)21(25-16-24-18)31-13-6-17-4-2-1-3-5-17/h1-5,16,23H,6-15H2
InChIKeySFLXZGLWKMACEP-UHFFFAOYSA-N
XLogP1.73
TPSA87.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.64
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[8-(2-phenylethylsulfanyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide with MolForge

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Related Compounds

RX-RA 69
CID 132466
4,7-Pteridinediamine, N,N,N',N'-tetramethyl-6-((phenylmethyl)thio)-2-(1-piperazinyl)-
CID 3024654
Pyrimido(5,4-d)pyrimidine, 8-((phenylmethyl)thio)-2-(1-piperazinyl)-4-(4-thiomorpholinyl)-, S-oxide
CID 3060110
Pyrimido(5,4-d)pyrimidine, 8-(((2,4-dichlorophenyl)methyl)thio)-4-(4-morpholinyl)-2-(1-piperazinyl)-
CID 3060127
1-Piperazineethanol, 4-(8-((phenylmethyl)thio)-4-(4-thiomorpholinyl)pyrimido(5,4-d)pyrimidin-2-yl)-, S-oxide
CID 3060128
Pyrimido(5,4-d)pyrimidine, 2-(4-methyl-1-piperazinyl)-8-((phenylmethyl)thio)-4-(4-thiomorpholinyl)-, S-oxide
CID 3060129
1-Piperazinecarboxaldehyde, 4-(8-((phenylmethyl)thio)-4-(4-thiomorpholinyl)pyrimido(5,4-d)pyrimidin-2-yl)-, S-oxide
CID 3060130
Pyrimido(5,4-d)pyrimidin-4-amine, N-phenyl-6-(1-piperazinyl)-8-(4-thiomorpholinyl)-, S-oxide
CID 3061022
1-Piperazinecarboxaldehyde, 4-(8-(methyl(phenylmethyl)amino)-4-(4-thiomorpholinyl)pyrimido(5,4-d)pyrimidin-2-yl)-, S-oxide
CID 3061023
Pyrimido(5,4-d)pyrimidin-4-amine, N-methyl-N-(phenylmethyl)-6-(1-piperazinyl)-8-(4-thiomorpholinyl)-, S-oxide
CID 3061030
Pyrimido(5,4-d)pyrimidin-4-amine, N-(phenylmethyl)-6-(1-piperazinyl)-8-(4-thiomorpholinyl)-, S-oxide
CID 3061031
Pyrimido(5,4-d)pyrimidin-4-amine, N-(phenylmethyl)-6-(1-piperazinyl)-8-(4-thiomorpholinyl)-
CID 3061032

Frequently Asked Questions

What is the IUPAC name of 4-[8-(2-phenylethylsulfanyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide?
The IUPAC name of 4-[8-(2-phenylethylsulfanyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide (CID 3036794) is 4-[8-(2-phenylethylsulfanyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide.
What is the SMILES notation for 4-[8-(2-phenylethylsulfanyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide?
The canonical SMILES for 4-[8-(2-phenylethylsulfanyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide is O=S1CCN(c2nc(N3CCNCC3)nc3c(SCCc4ccccc4)ncnc23)CC1.
What is the InChIKey of 4-[8-(2-phenylethylsulfanyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide?
The InChIKey is SFLXZGLWKMACEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7OS2/c30-32-14-11-28(12-15-32)20-18-19(26-22(27-20)29-9-7-23-8-10-29)21(25-16-24-18)31-13-6-17-4-2-1-3-5-17/h1-5,16,23H,6-15H2.
What are the key properties of 4-[8-(2-phenylethylsulfanyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide?
4-[8-(2-phenylethylsulfanyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide has a molecular weight of 469.64 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(2-phenylethylsulfanyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide is sourced from PubChem (CID 3036794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).