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

C21H23N5O2S — CID 46227599

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

1-ethyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea (PubChem CID 46227599) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is 1-ethyl-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 Name: 1-ethyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea
• PubChem CID: 46227599
• Molecular Formula: C21H23N5O2S
• Molecular Weight: 409.52 g/mol
• Exact Mass: 409.16
• IUPAC Name: 1-ethyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea
• SMILES: CCNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3sccc3n2)cc1
• InChI: InChI=1S/C21H23N5O2S/c1-2-22-21(27)23-14-5-3-13(4-6-14)19-24-17-9-10-29-18(17)20(25-19)26-11-15-7-8-16(12-26)28-15/h3-6,9-10,15-16H,2,7-8,11-12H2,1H3,(H2,22,23,27)
• InChIKey: XQXVCGDWWAHZSJ-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.52
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-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-ethyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea (CID 46227599) is 1-ethyl-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-ethyl-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-ethyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea is CCNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3sccc3n2)cc1.

What is the InChIKey of 1-ethyl-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 XQXVCGDWWAHZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-2-22-21(27)23-14-5-3-13(4-6-14)19-24-17-9-10-29-18(17)20(25-19)26-11-15-7-8-16(12-26)28-15/h3-6,9-10,15-16H,2,7-8,11-12H2,1H3,(H2,22,23,27).

What are the key properties of 1-ethyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea?

1-ethyl-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 409.52 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-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 46227599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).