2-aminoethanol;2-[[(1S,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]amino]ethanol;[(1R,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl] methanesulfonate

C49H56F6N14O7S — CID 163548528

About 2-aminoethanol;2-[[(1S,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]amino]ethanol;[(1R,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl] methanesulfonate

2-aminoethanol;2-[[(1S,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]amino]ethanol;[(1R,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl] methanesulfonate (PubChem CID 163548528) has the molecular formula C49H56F6N14O7S and a molecular weight of 1099.13 g/mol. Its IUPAC name is 2-aminoethanol;2-[[(1S,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]amino]ethanol;[(1R,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl] methanesulfonate.

Molecular Properties

• Compound Name: 2-aminoethanol;2-[[(1S,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]amino]ethanol;[(1R,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl] methanesulfonate
• PubChem CID: 163548528
• Molecular Formula: C49H56F6N14O7S
• Molecular Weight: 1099.13 g/mol
• Exact Mass: 1098.41
• IUPAC Name: 2-aminoethanol;2-[[(1S,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]amino]ethanol;[(1R,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl] methanesulfonate
• SMILES: Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4CCC[C@@H]4NCCO)ncc3C(F)(F)F)c[nH]c2n1.Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4CCC[C@H]4OS(C)(=O)=O)ncc3C(F)(F)F)c[nH]c2n1.NCCO
• InChI: InChI=1S/C24H26F3N7O2.C23H23F3N6O4S.C2H7NO/c1-12-20(13(2)36-34-12)19-7-6-14-15(10-29-22(14)31-19)21-16(24(25,26)27)11-30-23(33-21)32-18-5-3-4-17(18)28-8-9-35;1-11-19(12(2)35-32-11)17-8-7-13-14(9-27-21(13)29-17)20-15(23(24,25)26)10-28-22(31-20)30-16-5-4-6-18(16)36-37(3,33)34;3-1-2-4/h6-7,10-11,17-18,28,35H,3-5,8-9H2,1-2H3,(H,29,31)(H,30,32,33);7-10,16,18H,4-6H2,1-3H3,(H,27,29)(H,28,30,31);4H,1-3H2/t17-,18-;16-,18+;/m00./s1
• InChIKey: FHBUAKWPAACTLH-QRMPWWFDSA-N
• XLogP: 7.78
• TPSA: 306.92 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1099.13
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-aminoethanol;2-[[(1S,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]amino]ethanol;[(1R,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl] methanesulfonate?

The IUPAC name of 2-aminoethanol;2-[[(1S,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]amino]ethanol;[(1R,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl] methanesulfonate (CID 163548528) is 2-aminoethanol;2-[[(1S,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]amino]ethanol;[(1R,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl] methanesulfonate.

What is the SMILES notation for 2-aminoethanol;2-[[(1S,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]amino]ethanol;[(1R,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl] methanesulfonate?

The canonical SMILES for 2-aminoethanol;2-[[(1S,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]amino]ethanol;[(1R,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl] methanesulfonate is Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4CCC[C@@H]4NCCO)ncc3C(F)(F)F)c[nH]c2n1.Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4CCC[C@H]4OS(C)(=O)=O)ncc3C(F)(F)F)c[nH]c2n1.NCCO.

What is the InChIKey of 2-aminoethanol;2-[[(1S,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]amino]ethanol;[(1R,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl] methanesulfonate?

The InChIKey is FHBUAKWPAACTLH-QRMPWWFDSA-N. The full InChI is InChI=1S/C24H26F3N7O2.C23H23F3N6O4S.C2H7NO/c1-12-20(13(2)36-34-12)19-7-6-14-15(10-29-22(14)31-19)21-16(24(25,26)27)11-30-23(33-21)32-18-5-3-4-17(18)28-8-9-35;1-11-19(12(2)35-32-11)17-8-7-13-14(9-27-21(13)29-17)20-15(23(24,25)26)10-28-22(31-20)30-16-5-4-6-18(16)36-37(3,33)34;3-1-2-4/h6-7,10-11,17-18,28,35H,3-5,8-9H2,1-2H3,(H,29,31)(H,30,32,33);7-10,16,18H,4-6H2,1-3H3,(H,27,29)(H,28,30,31);4H,1-3H2/t17-,18-;16-,18+;/m00./s1.

What are the key properties of 2-aminoethanol;2-[[(1S,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]amino]ethanol;[(1R,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl] methanesulfonate?

2-aminoethanol;2-[[(1S,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]amino]ethanol;[(1R,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl] methanesulfonate has a molecular weight of 1099.13 g/mol, XLogP of 7.78, 14 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoethanol;2-[[(1S,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]amino]ethanol;[(1R,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl] methanesulfonate is sourced from PubChem (CID 163548528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).