1-aminopropan-2-ol;azane;2-methyloxirane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;5,5,5-trifluoro-4-hydroxy-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one;hydrate

C36H47F3N12O9 — CID 165075743

About 1-aminopropan-2-ol;azane;2-methyloxirane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;5,5,5-trifluoro-4-hydroxy-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one;hydrate

1-aminopropan-2-ol;azane;2-methyloxirane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;5,5,5-trifluoro-4-hydroxy-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one;hydrate (PubChem CID 165075743) has the molecular formula C36H47F3N12O9 and a molecular weight of 848.84 g/mol. Its IUPAC name is 1-aminopropan-2-ol;azane;2-methyloxirane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;5,5,5-trifluoro-4-hydroxy-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one;hydrate.

Molecular Properties

• Compound Name: 1-aminopropan-2-ol;azane;2-methyloxirane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;5,5,5-trifluoro-4-hydroxy-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one;hydrate
• PubChem CID: 165075743
• Molecular Formula: C36H47F3N12O9
• Molecular Weight: 848.84 g/mol
• Exact Mass: 848.35
• IUPAC Name: 1-aminopropan-2-ol;azane;2-methyloxirane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;5,5,5-trifluoro-4-hydroxy-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one;hydrate
• SMILES: CC(O)CN.CC1CO1.N.O.O=C(CCC(O)C(F)(F)F)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2.O=C(O)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2
• InChI: InChI=1S/C17H16F3N5O3.C13H11N5O3.C3H9NO.C3H6O.H3N.H2O/c18-17(19,20)13(27)2-1-11(26)14-10-7-25(6-4-12(10)28-24-14)16-9-3-5-21-15(9)22-8-23-16;19-13(20)10-8-5-18(4-2-9(8)21-17-10)12-7-1-3-14-11(7)15-6-16-12;1-3(5)2-4;1-3-2-4-3;;/h3,5,8,13,27H,1-2,4,6-7H2,(H,21,22,23);1,3,6H,2,4-5H2,(H,19,20)(H,14,15,16);3,5H,2,4H2,1H3;3H,2H2,1H3;1H3;1H2
• InChIKey: DTCPYTHVQTXKLN-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 341.56 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	848.84
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-aminopropan-2-ol;azane;2-methyloxirane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;5,5,5-trifluoro-4-hydroxy-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one;hydrate?

The IUPAC name of 1-aminopropan-2-ol;azane;2-methyloxirane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;5,5,5-trifluoro-4-hydroxy-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one;hydrate (CID 165075743) is 1-aminopropan-2-ol;azane;2-methyloxirane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;5,5,5-trifluoro-4-hydroxy-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one;hydrate.

What is the SMILES notation for 1-aminopropan-2-ol;azane;2-methyloxirane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;5,5,5-trifluoro-4-hydroxy-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one;hydrate?

The canonical SMILES for 1-aminopropan-2-ol;azane;2-methyloxirane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;5,5,5-trifluoro-4-hydroxy-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one;hydrate is CC(O)CN.CC1CO1.N.O.O=C(CCC(O)C(F)(F)F)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2.O=C(O)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2.

What is the InChIKey of 1-aminopropan-2-ol;azane;2-methyloxirane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;5,5,5-trifluoro-4-hydroxy-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one;hydrate?

The InChIKey is DTCPYTHVQTXKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O3.C13H11N5O3.C3H9NO.C3H6O.H3N.H2O/c18-17(19,20)13(27)2-1-11(26)14-10-7-25(6-4-12(10)28-24-14)16-9-3-5-21-15(9)22-8-23-16;19-13(20)10-8-5-18(4-2-9(8)21-17-10)12-7-1-3-14-11(7)15-6-16-12;1-3(5)2-4;1-3-2-4-3;;/h3,5,8,13,27H,1-2,4,6-7H2,(H,21,22,23);1,3,6H,2,4-5H2,(H,19,20)(H,14,15,16);3,5H,2,4H2,1H3;3H,2H2,1H3;1H3;1H2.

What are the key properties of 1-aminopropan-2-ol;azane;2-methyloxirane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;5,5,5-trifluoro-4-hydroxy-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one;hydrate?

1-aminopropan-2-ol;azane;2-methyloxirane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;5,5,5-trifluoro-4-hydroxy-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one;hydrate has a molecular weight of 848.84 g/mol, XLogP of 2.67, 8 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-aminopropan-2-ol;azane;2-methyloxirane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;5,5,5-trifluoro-4-hydroxy-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one;hydrate is sourced from PubChem (CID 165075743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).