[2-[[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methanol;[2-[[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl butanoate;methane

C45H70F2N14O7S2 — CID 163556096

About [2-[[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methanol;[2-[[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl butanoate;methane

[2-[[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methanol;[2-[[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl butanoate;methane (PubChem CID 163556096) has the molecular formula C45H70F2N14O7S2 and a molecular weight of 1021.28 g/mol. Its IUPAC name is [2-[[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methanol;[2-[[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl butanoate;methane.

Molecular Properties

• Compound Name: [2-[[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methanol;[2-[[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl butanoate;methane
• PubChem CID: 163556096
• Molecular Formula: C45H70F2N14O7S2
• Molecular Weight: 1021.28 g/mol
• Exact Mass: 1020.50
• IUPAC Name: [2-[[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methanol;[2-[[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl butanoate;methane
• SMILES: C.CCCC(=O)OCc1nc(N(C)C2C[C@H]3CCC[C@@H](C2)N3S(=O)(=O)CC)nc(Nc2cc(C)[nH]n2)c1F.CCS(=O)(=O)N1[C@@H]2CCC[C@H]1CC(N(C)c1nc(CO)c(F)c(Nc3cc(C)[nH]n3)n1)C2
• InChI: InChI=1S/C24H36FN7O4S.C20H30FN7O3S.CH4/c1-5-8-21(33)36-14-19-22(25)23(27-20-11-15(3)29-30-20)28-24(26-19)31(4)18-12-16-9-7-10-17(13-18)32(16)37(34,35)6-2;1-4-32(30,31)28-13-6-5-7-14(28)10-15(9-13)27(3)20-22-16(11-29)18(21)19(24-20)23-17-8-12(2)25-26-17;/h11,16-18H,5-10,12-14H2,1-4H3,(H2,26,27,28,29,30);8,13-15,29H,4-7,9-11H2,1-3H3,(H2,22,23,24,25,26);1H4/t16-,17+,18?;13-,14+,15?
• InChIKey: FNEKYIYWGQELNO-XJANOJQZSA-N
• XLogP: 6.10
• TPSA: 260.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1021.28
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methanol;[2-[[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl butanoate;methane?

The IUPAC name of [2-[[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methanol;[2-[[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl butanoate;methane (CID 163556096) is [2-[[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methanol;[2-[[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl butanoate;methane.

What is the SMILES notation for [2-[[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methanol;[2-[[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl butanoate;methane?

The canonical SMILES for [2-[[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methanol;[2-[[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl butanoate;methane is C.CCCC(=O)OCc1nc(N(C)C2C[C@H]3CCC[C@@H](C2)N3S(=O)(=O)CC)nc(Nc2cc(C)[nH]n2)c1F.CCS(=O)(=O)N1[C@@H]2CCC[C@H]1CC(N(C)c1nc(CO)c(F)c(Nc3cc(C)[nH]n3)n1)C2.

What is the InChIKey of [2-[[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methanol;[2-[[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl butanoate;methane?

The InChIKey is FNEKYIYWGQELNO-XJANOJQZSA-N. The full InChI is InChI=1S/C24H36FN7O4S.C20H30FN7O3S.CH4/c1-5-8-21(33)36-14-19-22(25)23(27-20-11-15(3)29-30-20)28-24(26-19)31(4)18-12-16-9-7-10-17(13-18)32(16)37(34,35)6-2;1-4-32(30,31)28-13-6-5-7-14(28)10-15(9-13)27(3)20-22-16(11-29)18(21)19(24-20)23-17-8-12(2)25-26-17;/h11,16-18H,5-10,12-14H2,1-4H3,(H2,26,27,28,29,30);8,13-15,29H,4-7,9-11H2,1-3H3,(H2,22,23,24,25,26);1H4/t16-,17+,18?;13-,14+,15?;.

What are the key properties of [2-[[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methanol;[2-[[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl butanoate;methane?

[2-[[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methanol;[2-[[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl butanoate;methane has a molecular weight of 1021.28 g/mol, XLogP of 6.10, 17 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methanol;[2-[[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl butanoate;methane is sourced from PubChem (CID 163556096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).