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

C20H32N8OS2 — CID 3060125

IUPACN,N-diethyl-2-[4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-yl]sulfanylethanamine
SMILESCCN(CC)CCSc1ncnc2c(N3CCS(=O)CC3)nc(N3CCNCC3)nc12
InChIInChI=1S/C20H32N8OS2/c1-3-26(4-2)9-12-30-19-17-16(22-15-23-19)18(27-10-13-31(29)14-11-27)25-20(24-17)28-7-5-21-6-8-28/h15,21H,3-14H2,1-2H3
InChIKeyFLQIBLHKACMKDN-UHFFFAOYSA-N
MW464.67 g/mol
LogP0.83
Rot. Bonds8

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

N,N-diethyl-2-[4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-yl]sulfanylethanamine (PubChem CID 3060125) has the molecular formula C20H32N8OS2 and a molecular weight of 464.67 g/mol. Its IUPAC name is N,N-diethyl-2-[4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-yl]sulfanylethanamine.

Molecular Properties

Compound NameN,N-diethyl-2-[4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-yl]sulfanylethanamine
PubChem CID3060125
Molecular FormulaC20H32N8OS2
Molecular Weight464.67 g/mol
Exact Mass464.21
IUPAC NameN,N-diethyl-2-[4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-yl]sulfanylethanamine
SMILESCCN(CC)CCSc1ncnc2c(N3CCS(=O)CC3)nc(N3CCNCC3)nc12
InChIInChI=1S/C20H32N8OS2/c1-3-26(4-2)9-12-30-19-17-16(22-15-23-19)18(27-10-13-31(29)14-11-27)25-20(24-17)28-7-5-21-6-8-28/h15,21H,3-14H2,1-2H3
InChIKeyFLQIBLHKACMKDN-UHFFFAOYSA-N
XLogP0.83
TPSA90.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.67
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-yl]sulfanylethanamine?
The IUPAC name of N,N-diethyl-2-[4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-yl]sulfanylethanamine (CID 3060125) is N,N-diethyl-2-[4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-yl]sulfanylethanamine.
What is the SMILES notation for N,N-diethyl-2-[4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-yl]sulfanylethanamine?
The canonical SMILES for N,N-diethyl-2-[4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-yl]sulfanylethanamine is CCN(CC)CCSc1ncnc2c(N3CCS(=O)CC3)nc(N3CCNCC3)nc12.
What is the InChIKey of N,N-diethyl-2-[4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-yl]sulfanylethanamine?
The InChIKey is FLQIBLHKACMKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N8OS2/c1-3-26(4-2)9-12-30-19-17-16(22-15-23-19)18(27-10-13-31(29)14-11-27)25-20(24-17)28-7-5-21-6-8-28/h15,21H,3-14H2,1-2H3.
What are the key properties of N,N-diethyl-2-[4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-yl]sulfanylethanamine?
N,N-diethyl-2-[4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-yl]sulfanylethanamine has a molecular weight of 464.67 g/mol, XLogP of 0.83, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-yl]sulfanylethanamine is sourced from PubChem (CID 3060125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).