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

C24H36FN7O4S — CID 155229972

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

2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[[(3S)-oxolan-3-yl]oxymethyl]pyrimidine-2,4-diamine (PubChem CID 155229972) has the molecular formula C24H36FN7O4S and a molecular weight of 537.66 g/mol. Its IUPAC name is 2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[[(3S)-oxolan-3-yl]oxymethyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[[(3S)-oxolan-3-yl]oxymethyl]pyrimidine-2,4-diamine
• PubChem CID: 155229972
• Molecular Formula: C24H36FN7O4S
• Molecular Weight: 537.66 g/mol
• Exact Mass: 537.25
• IUPAC Name: 2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[[(3S)-oxolan-3-yl]oxymethyl]pyrimidine-2,4-diamine
• SMILES: CCS(=O)(=O)N1[C@@H]2CCC[C@H]1CC(N(C)c1nc(CO[C@H]3CCOC3)c(F)c(Nc3cc(C)[nH]n3)n1)C2
• InChI: InChI=1S/C24H36FN7O4S/c1-4-37(33,34)32-16-6-5-7-17(32)12-18(11-16)31(3)24-26-20(14-36-19-8-9-35-13-19)22(25)23(28-24)27-21-10-15(2)29-30-21/h10,16-19H,4-9,11-14H2,1-3H3,(H2,26,27,28,29,30)/t16-,17+,18?,19-/m0/s1
• InChIKey: ZMGTYMRXQWCKBZ-SWDXFRIISA-N
• XLogP: 2.87
• TPSA: 125.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.66
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[[(3S)-oxolan-3-yl]oxymethyl]pyrimidine-2,4-diamine (CID 155229972) is 2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[[(3S)-oxolan-3-yl]oxymethyl]pyrimidine-2,4-diamine.

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

The canonical SMILES for 2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[[(3S)-oxolan-3-yl]oxymethyl]pyrimidine-2,4-diamine is CCS(=O)(=O)N1[C@@H]2CCC[C@H]1CC(N(C)c1nc(CO[C@H]3CCOC3)c(F)c(Nc3cc(C)[nH]n3)n1)C2.

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

The InChIKey is ZMGTYMRXQWCKBZ-SWDXFRIISA-N. The full InChI is InChI=1S/C24H36FN7O4S/c1-4-37(33,34)32-16-6-5-7-17(32)12-18(11-16)31(3)24-26-20(14-36-19-8-9-35-13-19)22(25)23(28-24)27-21-10-15(2)29-30-21/h10,16-19H,4-9,11-14H2,1-3H3,(H2,26,27,28,29,30)/t16-,17+,18?,19-/m0/s1.

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

2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[[(3S)-oxolan-3-yl]oxymethyl]pyrimidine-2,4-diamine has a molecular weight of 537.66 g/mol, XLogP of 2.87, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[[(3S)-oxolan-3-yl]oxymethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 155229972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).