N-benzyl-2-piperazin-1-yl-4-thiomorpholin-4-ylpyrimido[5,4-d]pyrimidin-8-amine

C21H26N8S — CID 3061032

IUPACN-benzyl-2-piperazin-1-yl-4-thiomorpholin-4-ylpyrimido[5,4-d]pyrimidin-8-amine
SMILESc1ccc(CNc2ncnc3c(N4CCSCC4)nc(N4CCNCC4)nc23)cc1
InChIInChI=1S/C21H26N8S/c1-2-4-16(5-3-1)14-23-19-17-18(24-15-25-19)20(28-10-12-30-13-11-28)27-21(26-17)29-8-6-22-7-9-29/h1-5,15,22H,6-14H2,(H,23,24,25)
InChIKeyLISQGJSNQRUWSI-UHFFFAOYSA-N
MW422.56 g/mol
LogP1.99
Rot. Bonds5

About N-benzyl-2-piperazin-1-yl-4-thiomorpholin-4-ylpyrimido[5,4-d]pyrimidin-8-amine

N-benzyl-2-piperazin-1-yl-4-thiomorpholin-4-ylpyrimido[5,4-d]pyrimidin-8-amine (PubChem CID 3061032) has the molecular formula C21H26N8S and a molecular weight of 422.56 g/mol. Its IUPAC name is N-benzyl-2-piperazin-1-yl-4-thiomorpholin-4-ylpyrimido[5,4-d]pyrimidin-8-amine.

Molecular Properties

Compound NameN-benzyl-2-piperazin-1-yl-4-thiomorpholin-4-ylpyrimido[5,4-d]pyrimidin-8-amine
PubChem CID3061032
Molecular FormulaC21H26N8S
Molecular Weight422.56 g/mol
Exact Mass422.20
IUPAC NameN-benzyl-2-piperazin-1-yl-4-thiomorpholin-4-ylpyrimido[5,4-d]pyrimidin-8-amine
SMILESc1ccc(CNc2ncnc3c(N4CCSCC4)nc(N4CCNCC4)nc23)cc1
InChIInChI=1S/C21H26N8S/c1-2-4-16(5-3-1)14-23-19-17-18(24-15-25-19)20(28-10-12-30-13-11-28)27-21(26-17)29-8-6-22-7-9-29/h1-5,15,22H,6-14H2,(H,23,24,25)
InChIKeyLISQGJSNQRUWSI-UHFFFAOYSA-N
XLogP1.99
TPSA82.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-piperazin-1-yl-4-thiomorpholin-4-ylpyrimido[5,4-d]pyrimidin-8-amine?
The IUPAC name of N-benzyl-2-piperazin-1-yl-4-thiomorpholin-4-ylpyrimido[5,4-d]pyrimidin-8-amine (CID 3061032) is N-benzyl-2-piperazin-1-yl-4-thiomorpholin-4-ylpyrimido[5,4-d]pyrimidin-8-amine.
What is the SMILES notation for N-benzyl-2-piperazin-1-yl-4-thiomorpholin-4-ylpyrimido[5,4-d]pyrimidin-8-amine?
The canonical SMILES for N-benzyl-2-piperazin-1-yl-4-thiomorpholin-4-ylpyrimido[5,4-d]pyrimidin-8-amine is c1ccc(CNc2ncnc3c(N4CCSCC4)nc(N4CCNCC4)nc23)cc1.
What is the InChIKey of N-benzyl-2-piperazin-1-yl-4-thiomorpholin-4-ylpyrimido[5,4-d]pyrimidin-8-amine?
The InChIKey is LISQGJSNQRUWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N8S/c1-2-4-16(5-3-1)14-23-19-17-18(24-15-25-19)20(28-10-12-30-13-11-28)27-21(26-17)29-8-6-22-7-9-29/h1-5,15,22H,6-14H2,(H,23,24,25).
What are the key properties of N-benzyl-2-piperazin-1-yl-4-thiomorpholin-4-ylpyrimido[5,4-d]pyrimidin-8-amine?
N-benzyl-2-piperazin-1-yl-4-thiomorpholin-4-ylpyrimido[5,4-d]pyrimidin-8-amine has a molecular weight of 422.56 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-piperazin-1-yl-4-thiomorpholin-4-ylpyrimido[5,4-d]pyrimidin-8-amine is sourced from PubChem (CID 3061032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).