4-[8-benzylsulfanyl-2-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide

C22H27N7OS2 — CID 3060129

IUPAC4-[8-benzylsulfanyl-2-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide
SMILESCN1CCN(c2nc(N3CCS(=O)CC3)c3ncnc(SCc4ccccc4)c3n2)CC1
InChIInChI=1S/C22H27N7OS2/c1-27-7-9-29(10-8-27)22-25-19-18(20(26-22)28-11-13-32(30)14-12-28)23-16-24-21(19)31-15-17-5-3-2-4-6-17/h2-6,16H,7-15H2,1H3
InChIKeyZQQBBWSUFWVPNF-UHFFFAOYSA-N
MW469.64 g/mol
LogP2.03
Rot. Bonds5

About 4-[8-benzylsulfanyl-2-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide

4-[8-benzylsulfanyl-2-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide (PubChem CID 3060129) has the molecular formula C22H27N7OS2 and a molecular weight of 469.64 g/mol. Its IUPAC name is 4-[8-benzylsulfanyl-2-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide.

Molecular Properties

Compound Name4-[8-benzylsulfanyl-2-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide
PubChem CID3060129
Molecular FormulaC22H27N7OS2
Molecular Weight469.64 g/mol
Exact Mass469.17
IUPAC Name4-[8-benzylsulfanyl-2-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide
SMILESCN1CCN(c2nc(N3CCS(=O)CC3)c3ncnc(SCc4ccccc4)c3n2)CC1
InChIInChI=1S/C22H27N7OS2/c1-27-7-9-29(10-8-27)22-25-19-18(20(26-22)28-11-13-32(30)14-12-28)23-16-24-21(19)31-15-17-5-3-2-4-6-17/h2-6,16H,7-15H2,1H3
InChIKeyZQQBBWSUFWVPNF-UHFFFAOYSA-N
XLogP2.03
TPSA78.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.64
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[8-benzylsulfanyl-2-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide?
The IUPAC name of 4-[8-benzylsulfanyl-2-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide (CID 3060129) is 4-[8-benzylsulfanyl-2-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide.
What is the SMILES notation for 4-[8-benzylsulfanyl-2-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide?
The canonical SMILES for 4-[8-benzylsulfanyl-2-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide is CN1CCN(c2nc(N3CCS(=O)CC3)c3ncnc(SCc4ccccc4)c3n2)CC1.
What is the InChIKey of 4-[8-benzylsulfanyl-2-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide?
The InChIKey is ZQQBBWSUFWVPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7OS2/c1-27-7-9-29(10-8-27)22-25-19-18(20(26-22)28-11-13-32(30)14-12-28)23-16-24-21(19)31-15-17-5-3-2-4-6-17/h2-6,16H,7-15H2,1H3.
What are the key properties of 4-[8-benzylsulfanyl-2-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide?
4-[8-benzylsulfanyl-2-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide has a molecular weight of 469.64 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-benzylsulfanyl-2-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide is sourced from PubChem (CID 3060129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).