[(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-methoxyethanamine;trans-(1S,2S)-1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-2-N-(2-methoxyethyl)cyclopentane-1,2-diamine

C51H60F6N14O7S — CID 163577763

About [(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-methoxyethanamine;trans-(1S,2S)-1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-2-N-(2-methoxyethyl)cyclopentane-1,2-diamine

[(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-methoxyethanamine;trans-(1S,2S)-1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-2-N-(2-methoxyethyl)cyclopentane-1,2-diamine (PubChem CID 163577763) has the molecular formula C51H60F6N14O7S and a molecular weight of 1127.19 g/mol. Its IUPAC name is [(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-methoxyethanamine;trans-(1S,2S)-1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-2-N-(2-methoxyethyl)cyclopentane-1,2-diamine.

Molecular Properties

• Compound Name: [(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-methoxyethanamine;trans-(1S,2S)-1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-2-N-(2-methoxyethyl)cyclopentane-1,2-diamine
• PubChem CID: 163577763
• Molecular Formula: C51H60F6N14O7S
• Molecular Weight: 1127.19 g/mol
• Exact Mass: 1126.44
• IUPAC Name: [(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-methoxyethanamine;trans-(1S,2S)-1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-2-N-(2-methoxyethyl)cyclopentane-1,2-diamine
• SMILES: COCCN.COCCN[C@H]1CCC[C@@H]1Nc1ncc(C(F)(F)F)c(-c2c[nH]c3nc(-c4c(C)noc4C)ccc23)n1.Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4CCC[C@H]4OS(C)(=O)=O)ncc3C(F)(F)F)c[nH]c2n1
• InChI: InChI=1S/C25H28F3N7O2.C23H23F3N6O4S.C3H9NO/c1-13-21(14(2)37-35-13)20-8-7-15-16(11-30-23(15)32-20)22-17(25(26,27)28)12-31-24(34-22)33-19-6-4-5-18(19)29-9-10-36-3;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;1-5-3-2-4/h7-8,11-12,18-19,29H,4-6,9-10H2,1-3H3,(H,30,32)(H,31,33,34);7-10,16,18H,4-6H2,1-3H3,(H,27,29)(H,28,30,31);2-4H2,1H3/t18-,19-;16-,18+;/m00./s1
• InChIKey: GEYXQLUDHHCFHH-XCKIIVANSA-N
• XLogP: 9.09
• TPSA: 284.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1127.19
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(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-methoxyethanamine;trans-(1S,2S)-1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-2-N-(2-methoxyethyl)cyclopentane-1,2-diamine?

The IUPAC name of [(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-methoxyethanamine;trans-(1S,2S)-1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-2-N-(2-methoxyethyl)cyclopentane-1,2-diamine (CID 163577763) is [(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-methoxyethanamine;trans-(1S,2S)-1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-2-N-(2-methoxyethyl)cyclopentane-1,2-diamine.

What is the SMILES notation for [(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-methoxyethanamine;trans-(1S,2S)-1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-2-N-(2-methoxyethyl)cyclopentane-1,2-diamine?

The canonical SMILES for [(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-methoxyethanamine;trans-(1S,2S)-1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-2-N-(2-methoxyethyl)cyclopentane-1,2-diamine is COCCN.COCCN[C@H]1CCC[C@@H]1Nc1ncc(C(F)(F)F)c(-c2c[nH]c3nc(-c4c(C)noc4C)ccc23)n1.Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4CCC[C@H]4OS(C)(=O)=O)ncc3C(F)(F)F)c[nH]c2n1.

What is the InChIKey of [(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-methoxyethanamine;trans-(1S,2S)-1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-2-N-(2-methoxyethyl)cyclopentane-1,2-diamine?

The InChIKey is GEYXQLUDHHCFHH-XCKIIVANSA-N. The full InChI is InChI=1S/C25H28F3N7O2.C23H23F3N6O4S.C3H9NO/c1-13-21(14(2)37-35-13)20-8-7-15-16(11-30-23(15)32-20)22-17(25(26,27)28)12-31-24(34-22)33-19-6-4-5-18(19)29-9-10-36-3;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;1-5-3-2-4/h7-8,11-12,18-19,29H,4-6,9-10H2,1-3H3,(H,30,32)(H,31,33,34);7-10,16,18H,4-6H2,1-3H3,(H,27,29)(H,28,30,31);2-4H2,1H3/t18-,19-;16-,18+;/m00./s1.

What are the key properties of [(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-methoxyethanamine;trans-(1S,2S)-1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-2-N-(2-methoxyethyl)cyclopentane-1,2-diamine?

[(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-methoxyethanamine;trans-(1S,2S)-1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-2-N-(2-methoxyethyl)cyclopentane-1,2-diamine has a molecular weight of 1127.19 g/mol, XLogP of 9.09, 16 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(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-methoxyethanamine;trans-(1S,2S)-1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-2-N-(2-methoxyethyl)cyclopentane-1,2-diamine is sourced from PubChem (CID 163577763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).