6-(2,3-dihydrofuran-5-yl)-2-N-[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

C23H33N7O3S — CID 155229951

About 6-(2,3-dihydrofuran-5-yl)-2-N-[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

6-(2,3-dihydrofuran-5-yl)-2-N-[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (PubChem CID 155229951) has the molecular formula C23H33N7O3S and a molecular weight of 487.63 g/mol. Its IUPAC name is 6-(2,3-dihydrofuran-5-yl)-2-N-[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 6-(2,3-dihydrofuran-5-yl)-2-N-[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
• PubChem CID: 155229951
• Molecular Formula: C23H33N7O3S
• Molecular Weight: 487.63 g/mol
• Exact Mass: 487.24
• IUPAC Name: 6-(2,3-dihydrofuran-5-yl)-2-N-[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
• SMILES: CCS(=O)(=O)N1[C@@H]2CCC[C@H]1CC(N(C)c1nc(Nc3cc(C)[nH]n3)cc(C3=CCCO3)n1)C2
• InChI: InChI=1S/C23H33N7O3S/c1-4-34(31,32)30-16-7-5-8-17(30)13-18(12-16)29(3)23-24-19(20-9-6-10-33-20)14-21(26-23)25-22-11-15(2)27-28-22/h9,11,14,16-18H,4-8,10,12-13H2,1-3H3,(H2,24,25,26,27,28)/t16-,17+,18?
• InChIKey: BMLNAGHKIXSXBL-JWTNVVGKSA-N
• XLogP: 3.18
• TPSA: 116.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.63
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydrofuran-5-yl)-2-N-[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?

The IUPAC name of 6-(2,3-dihydrofuran-5-yl)-2-N-[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (CID 155229951) is 6-(2,3-dihydrofuran-5-yl)-2-N-[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.

What is the SMILES notation for 6-(2,3-dihydrofuran-5-yl)-2-N-[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?

The canonical SMILES for 6-(2,3-dihydrofuran-5-yl)-2-N-[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is CCS(=O)(=O)N1[C@@H]2CCC[C@H]1CC(N(C)c1nc(Nc3cc(C)[nH]n3)cc(C3=CCCO3)n1)C2.

What is the InChIKey of 6-(2,3-dihydrofuran-5-yl)-2-N-[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?

The InChIKey is BMLNAGHKIXSXBL-JWTNVVGKSA-N. The full InChI is InChI=1S/C23H33N7O3S/c1-4-34(31,32)30-16-7-5-8-17(30)13-18(12-16)29(3)23-24-19(20-9-6-10-33-20)14-21(26-23)25-22-11-15(2)27-28-22/h9,11,14,16-18H,4-8,10,12-13H2,1-3H3,(H2,24,25,26,27,28)/t16-,17+,18?.

What are the key properties of 6-(2,3-dihydrofuran-5-yl)-2-N-[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?

6-(2,3-dihydrofuran-5-yl)-2-N-[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine has a molecular weight of 487.63 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,3-dihydrofuran-5-yl)-2-N-[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 155229951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).