1-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-3-[[(3R)-3-methyl-1-azabicyclo[2.2.2]octan-3-yl]methyl]urea

C16H22N6O2S — CID 157468679

IUPAC1-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-3-[[(3R)-3-methyl-1-azabicyclo[2.2.2]octan-3-yl]methyl]urea
SMILESCOc1ncnc2sc(NC(=O)NC[C@]3(C)CN4CCC3CC4)nc12
InChIInChI=1S/C16H22N6O2S/c1-16(8-22-5-3-10(16)4-6-22)7-17-14(23)21-15-20-11-12(24-2)18-9-19-13(11)25-15/h9-10H,3-8H2,1-2H3,(H2,17,20,21,23)/t16-/m1/s1
InChIKeyBUTQCURVUDRTHO-MRXNPFEDSA-N
MW362.46 g/mol
LogP1.95
Rot. Bonds4

About 1-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-3-[[(3R)-3-methyl-1-azabicyclo[2.2.2]octan-3-yl]methyl]urea

1-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-3-[[(3R)-3-methyl-1-azabicyclo[2.2.2]octan-3-yl]methyl]urea (PubChem CID 157468679) has the molecular formula C16H22N6O2S and a molecular weight of 362.46 g/mol. Its IUPAC name is 1-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-3-[[(3R)-3-methyl-1-azabicyclo[2.2.2]octan-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-3-[[(3R)-3-methyl-1-azabicyclo[2.2.2]octan-3-yl]methyl]urea
PubChem CID157468679
Molecular FormulaC16H22N6O2S
Molecular Weight362.46 g/mol
Exact Mass362.15
IUPAC Name1-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-3-[[(3R)-3-methyl-1-azabicyclo[2.2.2]octan-3-yl]methyl]urea
SMILESCOc1ncnc2sc(NC(=O)NC[C@]3(C)CN4CCC3CC4)nc12
InChIInChI=1S/C16H22N6O2S/c1-16(8-22-5-3-10(16)4-6-22)7-17-14(23)21-15-20-11-12(24-2)18-9-19-13(11)25-15/h9-10H,3-8H2,1-2H3,(H2,17,20,21,23)/t16-/m1/s1
InChIKeyBUTQCURVUDRTHO-MRXNPFEDSA-N
XLogP1.95
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-3-[[(3R)-3-methyl-1-azabicyclo[2.2.2]octan-3-yl]methyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-3-[[(3R)-3-methyl-1-azabicyclo[2.2.2]octan-3-yl]methyl]urea?
The IUPAC name of 1-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-3-[[(3R)-3-methyl-1-azabicyclo[2.2.2]octan-3-yl]methyl]urea (CID 157468679) is 1-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-3-[[(3R)-3-methyl-1-azabicyclo[2.2.2]octan-3-yl]methyl]urea.
What is the SMILES notation for 1-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-3-[[(3R)-3-methyl-1-azabicyclo[2.2.2]octan-3-yl]methyl]urea?
The canonical SMILES for 1-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-3-[[(3R)-3-methyl-1-azabicyclo[2.2.2]octan-3-yl]methyl]urea is COc1ncnc2sc(NC(=O)NC[C@]3(C)CN4CCC3CC4)nc12.
What is the InChIKey of 1-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-3-[[(3R)-3-methyl-1-azabicyclo[2.2.2]octan-3-yl]methyl]urea?
The InChIKey is BUTQCURVUDRTHO-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H22N6O2S/c1-16(8-22-5-3-10(16)4-6-22)7-17-14(23)21-15-20-11-12(24-2)18-9-19-13(11)25-15/h9-10H,3-8H2,1-2H3,(H2,17,20,21,23)/t16-/m1/s1.
What are the key properties of 1-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-3-[[(3R)-3-methyl-1-azabicyclo[2.2.2]octan-3-yl]methyl]urea?
1-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-3-[[(3R)-3-methyl-1-azabicyclo[2.2.2]octan-3-yl]methyl]urea has a molecular weight of 362.46 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-3-[[(3R)-3-methyl-1-azabicyclo[2.2.2]octan-3-yl]methyl]urea is sourced from PubChem (CID 157468679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).