2-[[4-(1-oxo-1,4-thiazinan-4-yl)-8-piperidin-1-ylpyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol

C17H25N7O2S — CID 13043517

IUPAC2-[[4-(1-oxo-1,4-thiazinan-4-yl)-8-piperidin-1-ylpyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol
SMILESO=S1CCN(c2nc(NCCO)nc3c(N4CCCCC4)ncnc23)CC1
InChIInChI=1S/C17H25N7O2S/c25-9-4-18-17-21-14-13(16(22-17)24-7-10-27(26)11-8-24)19-12-20-15(14)23-5-2-1-3-6-23/h12,25H,1-11H2,(H,18,21,22)
InChIKeyOAIDINZCJZYEEB-UHFFFAOYSA-N
MW391.50 g/mol
LogP0.38
Rot. Bonds5

About 2-[[4-(1-oxo-1,4-thiazinan-4-yl)-8-piperidin-1-ylpyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol

2-[[4-(1-oxo-1,4-thiazinan-4-yl)-8-piperidin-1-ylpyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol (PubChem CID 13043517) has the molecular formula C17H25N7O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is 2-[[4-(1-oxo-1,4-thiazinan-4-yl)-8-piperidin-1-ylpyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[4-(1-oxo-1,4-thiazinan-4-yl)-8-piperidin-1-ylpyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol
PubChem CID13043517
Molecular FormulaC17H25N7O2S
Molecular Weight391.50 g/mol
Exact Mass391.18
IUPAC Name2-[[4-(1-oxo-1,4-thiazinan-4-yl)-8-piperidin-1-ylpyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol
SMILESO=S1CCN(c2nc(NCCO)nc3c(N4CCCCC4)ncnc23)CC1
InChIInChI=1S/C17H25N7O2S/c25-9-4-18-17-21-14-13(16(22-17)24-7-10-27(26)11-8-24)19-12-20-15(14)23-5-2-1-3-6-23/h12,25H,1-11H2,(H,18,21,22)
InChIKeyOAIDINZCJZYEEB-UHFFFAOYSA-N
XLogP0.38
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-oxo-1,4-thiazinan-4-yl)-8-piperidin-1-ylpyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol?
The IUPAC name of 2-[[4-(1-oxo-1,4-thiazinan-4-yl)-8-piperidin-1-ylpyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol (CID 13043517) is 2-[[4-(1-oxo-1,4-thiazinan-4-yl)-8-piperidin-1-ylpyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol.
What is the SMILES notation for 2-[[4-(1-oxo-1,4-thiazinan-4-yl)-8-piperidin-1-ylpyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol?
The canonical SMILES for 2-[[4-(1-oxo-1,4-thiazinan-4-yl)-8-piperidin-1-ylpyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol is O=S1CCN(c2nc(NCCO)nc3c(N4CCCCC4)ncnc23)CC1.
What is the InChIKey of 2-[[4-(1-oxo-1,4-thiazinan-4-yl)-8-piperidin-1-ylpyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol?
The InChIKey is OAIDINZCJZYEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7O2S/c25-9-4-18-17-21-14-13(16(22-17)24-7-10-27(26)11-8-24)19-12-20-15(14)23-5-2-1-3-6-23/h12,25H,1-11H2,(H,18,21,22).
What are the key properties of 2-[[4-(1-oxo-1,4-thiazinan-4-yl)-8-piperidin-1-ylpyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol?
2-[[4-(1-oxo-1,4-thiazinan-4-yl)-8-piperidin-1-ylpyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol has a molecular weight of 391.50 g/mol, XLogP of 0.38, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-oxo-1,4-thiazinan-4-yl)-8-piperidin-1-ylpyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol is sourced from PubChem (CID 13043517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).