1-methyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea

C20H21N5O2S — CID 46227596

IUPAC1-methyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea
SMILESCNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3sccc3n2)cc1
InChIInChI=1S/C20H21N5O2S/c1-21-20(26)22-13-4-2-12(3-5-13)18-23-16-8-9-28-17(16)19(24-18)25-10-14-6-7-15(11-25)27-14/h2-5,8-9,14-15H,6-7,10-11H2,1H3,(H2,21,22,26)
InChIKeyITYGQBOCBCGBAV-UHFFFAOYSA-N
MW395.49 g/mol
LogP3.48
Rot. Bonds3

About 1-methyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea

1-methyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea (PubChem CID 46227596) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is 1-methyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-methyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea
PubChem CID46227596
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC Name1-methyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea
SMILESCNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3sccc3n2)cc1
InChIInChI=1S/C20H21N5O2S/c1-21-20(26)22-13-4-2-12(3-5-13)18-23-16-8-9-28-17(16)19(24-18)25-10-14-6-7-15(11-25)27-14/h2-5,8-9,14-15H,6-7,10-11H2,1H3,(H2,21,22,26)
InChIKeyITYGQBOCBCGBAV-UHFFFAOYSA-N
XLogP3.48
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea?
The IUPAC name of 1-methyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea (CID 46227596) is 1-methyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea.
What is the SMILES notation for 1-methyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea?
The canonical SMILES for 1-methyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea is CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3sccc3n2)cc1.
What is the InChIKey of 1-methyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea?
The InChIKey is ITYGQBOCBCGBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S/c1-21-20(26)22-13-4-2-12(3-5-13)18-23-16-8-9-28-17(16)19(24-18)25-10-14-6-7-15(11-25)27-14/h2-5,8-9,14-15H,6-7,10-11H2,1H3,(H2,21,22,26).
What are the key properties of 1-methyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea?
1-methyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea has a molecular weight of 395.49 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 46227596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).