4-N-(5-methyl-1H-pyrazol-3-yl)-2-N-[(1S,5R)-9-(morpholin-4-ylmethylsulfinyl)-9-azabicyclo[3.3.1]nonan-3-yl]thieno[2,3-d]pyrimidine-2,4-diamine

C23H32N8O2S2 — CID 167341795

About 4-N-(5-methyl-1H-pyrazol-3-yl)-2-N-[(1S,5R)-9-(morpholin-4-ylmethylsulfinyl)-9-azabicyclo[3.3.1]nonan-3-yl]thieno[2,3-d]pyrimidine-2,4-diamine

4-N-(5-methyl-1H-pyrazol-3-yl)-2-N-[(1S,5R)-9-(morpholin-4-ylmethylsulfinyl)-9-azabicyclo[3.3.1]nonan-3-yl]thieno[2,3-d]pyrimidine-2,4-diamine (PubChem CID 167341795) has the molecular formula C23H32N8O2S2 and a molecular weight of 516.70 g/mol. Its IUPAC name is 4-N-(5-methyl-1H-pyrazol-3-yl)-2-N-[(1S,5R)-9-(morpholin-4-ylmethylsulfinyl)-9-azabicyclo[3.3.1]nonan-3-yl]thieno[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(5-methyl-1H-pyrazol-3-yl)-2-N-[(1S,5R)-9-(morpholin-4-ylmethylsulfinyl)-9-azabicyclo[3.3.1]nonan-3-yl]thieno[2,3-d]pyrimidine-2,4-diamine
• PubChem CID: 167341795
• Molecular Formula: C23H32N8O2S2
• Molecular Weight: 516.70 g/mol
• Exact Mass: 516.21
• IUPAC Name: 4-N-(5-methyl-1H-pyrazol-3-yl)-2-N-[(1S,5R)-9-(morpholin-4-ylmethylsulfinyl)-9-azabicyclo[3.3.1]nonan-3-yl]thieno[2,3-d]pyrimidine-2,4-diamine
• SMILES: Cc1cc(Nc2nc(NC3C[C@H]4CCC[C@@H](C3)N4S(=O)CN3CCOCC3)nc3sccc23)n[nH]1
• InChI: InChI=1S/C23H32N8O2S2/c1-15-11-20(29-28-15)25-21-19-5-10-34-22(19)27-23(26-21)24-16-12-17-3-2-4-18(13-16)31(17)35(32)14-30-6-8-33-9-7-30/h5,10-11,16-18H,2-4,6-9,12-14H2,1H3,(H3,24,25,26,27,28,29)/t16?,17-,18+,35?
• InChIKey: ITDINJCPCFBFRF-DBNVLESYSA-N
• XLogP: 3.22
• TPSA: 111.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.70
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-methyl-1H-pyrazol-3-yl)-2-N-[(1S,5R)-9-(morpholin-4-ylmethylsulfinyl)-9-azabicyclo[3.3.1]nonan-3-yl]thieno[2,3-d]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-(5-methyl-1H-pyrazol-3-yl)-2-N-[(1S,5R)-9-(morpholin-4-ylmethylsulfinyl)-9-azabicyclo[3.3.1]nonan-3-yl]thieno[2,3-d]pyrimidine-2,4-diamine (CID 167341795) is 4-N-(5-methyl-1H-pyrazol-3-yl)-2-N-[(1S,5R)-9-(morpholin-4-ylmethylsulfinyl)-9-azabicyclo[3.3.1]nonan-3-yl]thieno[2,3-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-(5-methyl-1H-pyrazol-3-yl)-2-N-[(1S,5R)-9-(morpholin-4-ylmethylsulfinyl)-9-azabicyclo[3.3.1]nonan-3-yl]thieno[2,3-d]pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-(5-methyl-1H-pyrazol-3-yl)-2-N-[(1S,5R)-9-(morpholin-4-ylmethylsulfinyl)-9-azabicyclo[3.3.1]nonan-3-yl]thieno[2,3-d]pyrimidine-2,4-diamine is Cc1cc(Nc2nc(NC3C[C@H]4CCC[C@@H](C3)N4S(=O)CN3CCOCC3)nc3sccc23)n[nH]1.

What is the InChIKey of 4-N-(5-methyl-1H-pyrazol-3-yl)-2-N-[(1S,5R)-9-(morpholin-4-ylmethylsulfinyl)-9-azabicyclo[3.3.1]nonan-3-yl]thieno[2,3-d]pyrimidine-2,4-diamine?

The InChIKey is ITDINJCPCFBFRF-DBNVLESYSA-N. The full InChI is InChI=1S/C23H32N8O2S2/c1-15-11-20(29-28-15)25-21-19-5-10-34-22(19)27-23(26-21)24-16-12-17-3-2-4-18(13-16)31(17)35(32)14-30-6-8-33-9-7-30/h5,10-11,16-18H,2-4,6-9,12-14H2,1H3,(H3,24,25,26,27,28,29)/t16?,17-,18+,35?.

What are the key properties of 4-N-(5-methyl-1H-pyrazol-3-yl)-2-N-[(1S,5R)-9-(morpholin-4-ylmethylsulfinyl)-9-azabicyclo[3.3.1]nonan-3-yl]thieno[2,3-d]pyrimidine-2,4-diamine?

4-N-(5-methyl-1H-pyrazol-3-yl)-2-N-[(1S,5R)-9-(morpholin-4-ylmethylsulfinyl)-9-azabicyclo[3.3.1]nonan-3-yl]thieno[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 516.70 g/mol, XLogP of 3.22, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(5-methyl-1H-pyrazol-3-yl)-2-N-[(1S,5R)-9-(morpholin-4-ylmethylsulfinyl)-9-azabicyclo[3.3.1]nonan-3-yl]thieno[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 167341795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).