2-[1-[[4-(2-aminopyrimidin-5-yl)-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)thieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol

C25H33N7O2S — CID 118012102

About 2-[1-[[4-(2-aminopyrimidin-5-yl)-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)thieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol

2-[1-[[4-(2-aminopyrimidin-5-yl)-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)thieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol (PubChem CID 118012102) has the molecular formula C25H33N7O2S and a molecular weight of 495.65 g/mol. Its IUPAC name is 2-[1-[[4-(2-aminopyrimidin-5-yl)-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)thieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[1-[[4-(2-aminopyrimidin-5-yl)-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)thieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol
• PubChem CID: 118012102
• Molecular Formula: C25H33N7O2S
• Molecular Weight: 495.65 g/mol
• Exact Mass: 495.24
• IUPAC Name: 2-[1-[[4-(2-aminopyrimidin-5-yl)-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)thieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol
• SMILES: CC(C)(O)C1CCN(Cc2csc3c(-c4cnc(N)nc4)nc(N4C5CCC4COC5)nc23)CC1
• InChI: InChI=1S/C25H33N7O2S/c1-25(2,33)17-5-7-31(8-6-17)11-16-14-35-22-20(15-9-27-23(26)28-10-15)29-24(30-21(16)22)32-18-3-4-19(32)13-34-12-18/h9-10,14,17-19,33H,3-8,11-13H2,1-2H3,(H2,26,27,28)
• InChIKey: SHYTVDZWAYILLA-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 113.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.65
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(2-aminopyrimidin-5-yl)-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)thieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol?

The IUPAC name of 2-[1-[[4-(2-aminopyrimidin-5-yl)-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)thieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol (CID 118012102) is 2-[1-[[4-(2-aminopyrimidin-5-yl)-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)thieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol.

What is the SMILES notation for 2-[1-[[4-(2-aminopyrimidin-5-yl)-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)thieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol?

The canonical SMILES for 2-[1-[[4-(2-aminopyrimidin-5-yl)-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)thieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol is CC(C)(O)C1CCN(Cc2csc3c(-c4cnc(N)nc4)nc(N4C5CCC4COC5)nc23)CC1.

What is the InChIKey of 2-[1-[[4-(2-aminopyrimidin-5-yl)-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)thieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol?

The InChIKey is SHYTVDZWAYILLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O2S/c1-25(2,33)17-5-7-31(8-6-17)11-16-14-35-22-20(15-9-27-23(26)28-10-15)29-24(30-21(16)22)32-18-3-4-19(32)13-34-12-18/h9-10,14,17-19,33H,3-8,11-13H2,1-2H3,(H2,26,27,28).

What are the key properties of 2-[1-[[4-(2-aminopyrimidin-5-yl)-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)thieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol?

2-[1-[[4-(2-aminopyrimidin-5-yl)-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)thieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol has a molecular weight of 495.65 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[4-(2-aminopyrimidin-5-yl)-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)thieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol is sourced from PubChem (CID 118012102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).