3-[azetidin-3-yl(3-hydroxypropyl)amino]propan-1-ol;5-[5-[3-[bis(3-hydroxypropyl)amino]azetidin-1-yl]sulfonyl-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;tert-butyl 3-oxoazetidine-1-carboxylate;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;3-(3-hydroxypropylamino)propan-1-ol;2,2,2-trifluoroacetic acid

C68H106ClF3N14O19S2 — CID 165021924

About 3-[azetidin-3-yl(3-hydroxypropyl)amino]propan-1-ol;5-[5-[3-[bis(3-hydroxypropyl)amino]azetidin-1-yl]sulfonyl-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;tert-butyl 3-oxoazetidine-1-carboxylate;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;3-(3-hydroxypropylamino)propan-1-ol;2,2,2-trifluoroacetic acid

3-[azetidin-3-yl(3-hydroxypropyl)amino]propan-1-ol;5-[5-[3-[bis(3-hydroxypropyl)amino]azetidin-1-yl]sulfonyl-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;tert-butyl 3-oxoazetidine-1-carboxylate;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;3-(3-hydroxypropylamino)propan-1-ol;2,2,2-trifluoroacetic acid (PubChem CID 165021924) has the molecular formula C68H106ClF3N14O19S2 and a molecular weight of 1580.26 g/mol. Its IUPAC name is 3-[azetidin-3-yl(3-hydroxypropyl)amino]propan-1-ol;5-[5-[3-[bis(3-hydroxypropyl)amino]azetidin-1-yl]sulfonyl-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;tert-butyl 3-oxoazetidine-1-carboxylate;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;3-(3-hydroxypropylamino)propan-1-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[azetidin-3-yl(3-hydroxypropyl)amino]propan-1-ol;5-[5-[3-[bis(3-hydroxypropyl)amino]azetidin-1-yl]sulfonyl-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;tert-butyl 3-oxoazetidine-1-carboxylate;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;3-(3-hydroxypropylamino)propan-1-ol;2,2,2-trifluoroacetic acid
• PubChem CID: 165021924
• Molecular Formula: C68H106ClF3N14O19S2
• Molecular Weight: 1580.26 g/mol
• Exact Mass: 1578.68
• IUPAC Name: 3-[azetidin-3-yl(3-hydroxypropyl)amino]propan-1-ol;5-[5-[3-[bis(3-hydroxypropyl)amino]azetidin-1-yl]sulfonyl-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;tert-butyl 3-oxoazetidine-1-carboxylate;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;3-(3-hydroxypropylamino)propan-1-ol;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)OC(=O)N1CC(=O)C1.CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)Cl)ccc3OCC)nc12.CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CC(N(CCCO)CCCO)C4)ccc3OCC)nc12.O=C(O)C(F)(F)F.OCCCN(CCCO)C1CNC1.OCCCNCCCO
• InChI: InChI=1S/C26H38N6O6S.C17H19ClN4O4S.C9H20N2O2.C8H13NO3.C6H15NO2.C2HF3O2/c1-4-8-21-23-24(30(3)29-21)26(35)28-25(27-23)20-15-19(9-10-22(20)38-5-2)39(36,37)32-16-18(17-32)31(11-6-13-33)12-7-14-34;1-4-6-12-14-15(22(3)21-12)17(23)20-16(19-14)11-9-10(27(18,24)25)7-8-13(11)26-5-2;12-5-1-3-11(4-2-6-13)9-7-10-8-9;1-8(2,3)12-7(11)9-4-6(10)5-9;8-5-1-3-7-4-2-6-9;3-2(4,5)1(6)7/h9-10,15,18,33-34H,4-8,11-14,16-17H2,1-3H3,(H,27,28,35);7-9H,4-6H2,1-3H3,(H,19,20,23);9-10,12-13H,1-8H2;4-5H2,1-3H3;7-9H,1-6H2;(H,6,7)
• InChIKey: YVGQJGHOSRHESD-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 452.95 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 28
• Rotatable Bonds: 33
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1580.26
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[azetidin-3-yl(3-hydroxypropyl)amino]propan-1-ol;5-[5-[3-[bis(3-hydroxypropyl)amino]azetidin-1-yl]sulfonyl-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;tert-butyl 3-oxoazetidine-1-carboxylate;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;3-(3-hydroxypropylamino)propan-1-ol;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[azetidin-3-yl(3-hydroxypropyl)amino]propan-1-ol;5-[5-[3-[bis(3-hydroxypropyl)amino]azetidin-1-yl]sulfonyl-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;tert-butyl 3-oxoazetidine-1-carboxylate;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;3-(3-hydroxypropylamino)propan-1-ol;2,2,2-trifluoroacetic acid (CID 165021924) is 3-[azetidin-3-yl(3-hydroxypropyl)amino]propan-1-ol;5-[5-[3-[bis(3-hydroxypropyl)amino]azetidin-1-yl]sulfonyl-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;tert-butyl 3-oxoazetidine-1-carboxylate;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;3-(3-hydroxypropylamino)propan-1-ol;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[azetidin-3-yl(3-hydroxypropyl)amino]propan-1-ol;5-[5-[3-[bis(3-hydroxypropyl)amino]azetidin-1-yl]sulfonyl-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;tert-butyl 3-oxoazetidine-1-carboxylate;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;3-(3-hydroxypropylamino)propan-1-ol;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[azetidin-3-yl(3-hydroxypropyl)amino]propan-1-ol;5-[5-[3-[bis(3-hydroxypropyl)amino]azetidin-1-yl]sulfonyl-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;tert-butyl 3-oxoazetidine-1-carboxylate;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;3-(3-hydroxypropylamino)propan-1-ol;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)N1CC(=O)C1.CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)Cl)ccc3OCC)nc12.CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CC(N(CCCO)CCCO)C4)ccc3OCC)nc12.O=C(O)C(F)(F)F.OCCCN(CCCO)C1CNC1.OCCCNCCCO.

What is the InChIKey of 3-[azetidin-3-yl(3-hydroxypropyl)amino]propan-1-ol;5-[5-[3-[bis(3-hydroxypropyl)amino]azetidin-1-yl]sulfonyl-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;tert-butyl 3-oxoazetidine-1-carboxylate;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;3-(3-hydroxypropylamino)propan-1-ol;2,2,2-trifluoroacetic acid?

The InChIKey is YVGQJGHOSRHESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N6O6S.C17H19ClN4O4S.C9H20N2O2.C8H13NO3.C6H15NO2.C2HF3O2/c1-4-8-21-23-24(30(3)29-21)26(35)28-25(27-23)20-15-19(9-10-22(20)38-5-2)39(36,37)32-16-18(17-32)31(11-6-13-33)12-7-14-34;1-4-6-12-14-15(22(3)21-12)17(23)20-16(19-14)11-9-10(27(18,24)25)7-8-13(11)26-5-2;12-5-1-3-11(4-2-6-13)9-7-10-8-9;1-8(2,3)12-7(11)9-4-6(10)5-9;8-5-1-3-7-4-2-6-9;3-2(4,5)1(6)7/h9-10,15,18,33-34H,4-8,11-14,16-17H2,1-3H3,(H,27,28,35);7-9H,4-6H2,1-3H3,(H,19,20,23);9-10,12-13H,1-8H2;4-5H2,1-3H3;7-9H,1-6H2;(H,6,7).

What are the key properties of 3-[azetidin-3-yl(3-hydroxypropyl)amino]propan-1-ol;5-[5-[3-[bis(3-hydroxypropyl)amino]azetidin-1-yl]sulfonyl-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;tert-butyl 3-oxoazetidine-1-carboxylate;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;3-(3-hydroxypropylamino)propan-1-ol;2,2,2-trifluoroacetic acid?

3-[azetidin-3-yl(3-hydroxypropyl)amino]propan-1-ol;5-[5-[3-[bis(3-hydroxypropyl)amino]azetidin-1-yl]sulfonyl-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;tert-butyl 3-oxoazetidine-1-carboxylate;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;3-(3-hydroxypropylamino)propan-1-ol;2,2,2-trifluoroacetic acid has a molecular weight of 1580.26 g/mol, XLogP of 3.52, 33 rotatable bonds, 11 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[azetidin-3-yl(3-hydroxypropyl)amino]propan-1-ol;5-[5-[3-[bis(3-hydroxypropyl)amino]azetidin-1-yl]sulfonyl-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;tert-butyl 3-oxoazetidine-1-carboxylate;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;3-(3-hydroxypropylamino)propan-1-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 165021924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).