4-(1-oxo-1,4-thiazinan-4-yl)-N-phenyl-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-amine

C20H24N8OS — CID 3061022

IUPAC4-(1-oxo-1,4-thiazinan-4-yl)-N-phenyl-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-amine
SMILESO=S1CCN(c2nc(N3CCNCC3)nc3c(Nc4ccccc4)ncnc23)CC1
InChIInChI=1S/C20H24N8OS/c29-30-12-10-27(11-13-30)19-17-16(25-20(26-19)28-8-6-21-7-9-28)18(23-14-22-17)24-15-4-2-1-3-5-15/h1-5,14,21H,6-13H2,(H,22,23,24)
InChIKeyAPLDGUGEEOJUSA-UHFFFAOYSA-N
MW424.53 g/mol
LogP1.14
Rot. Bonds4

About 4-(1-oxo-1,4-thiazinan-4-yl)-N-phenyl-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-amine

4-(1-oxo-1,4-thiazinan-4-yl)-N-phenyl-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-amine (PubChem CID 3061022) has the molecular formula C20H24N8OS and a molecular weight of 424.53 g/mol. Its IUPAC name is 4-(1-oxo-1,4-thiazinan-4-yl)-N-phenyl-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-amine.

Molecular Properties

Compound Name4-(1-oxo-1,4-thiazinan-4-yl)-N-phenyl-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-amine
PubChem CID3061022
Molecular FormulaC20H24N8OS
Molecular Weight424.53 g/mol
Exact Mass424.18
IUPAC Name4-(1-oxo-1,4-thiazinan-4-yl)-N-phenyl-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-amine
SMILESO=S1CCN(c2nc(N3CCNCC3)nc3c(Nc4ccccc4)ncnc23)CC1
InChIInChI=1S/C20H24N8OS/c29-30-12-10-27(11-13-30)19-17-16(25-20(26-19)28-8-6-21-7-9-28)18(23-14-22-17)24-15-4-2-1-3-5-15/h1-5,14,21H,6-13H2,(H,22,23,24)
InChIKeyAPLDGUGEEOJUSA-UHFFFAOYSA-N
XLogP1.14
TPSA99.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-(1-oxo-1,4-thiazinan-4-yl)-N-phenyl-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-amine?
The IUPAC name of 4-(1-oxo-1,4-thiazinan-4-yl)-N-phenyl-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-amine (CID 3061022) is 4-(1-oxo-1,4-thiazinan-4-yl)-N-phenyl-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-amine.
What is the SMILES notation for 4-(1-oxo-1,4-thiazinan-4-yl)-N-phenyl-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-amine?
The canonical SMILES for 4-(1-oxo-1,4-thiazinan-4-yl)-N-phenyl-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-amine is O=S1CCN(c2nc(N3CCNCC3)nc3c(Nc4ccccc4)ncnc23)CC1.
What is the InChIKey of 4-(1-oxo-1,4-thiazinan-4-yl)-N-phenyl-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-amine?
The InChIKey is APLDGUGEEOJUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N8OS/c29-30-12-10-27(11-13-30)19-17-16(25-20(26-19)28-8-6-21-7-9-28)18(23-14-22-17)24-15-4-2-1-3-5-15/h1-5,14,21H,6-13H2,(H,22,23,24).
What are the key properties of 4-(1-oxo-1,4-thiazinan-4-yl)-N-phenyl-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-amine?
4-(1-oxo-1,4-thiazinan-4-yl)-N-phenyl-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-amine has a molecular weight of 424.53 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-oxo-1,4-thiazinan-4-yl)-N-phenyl-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-amine is sourced from PubChem (CID 3061022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).