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

C59H88ClF3N14O16S2 — CID 165061573

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

3-aminopropan-1-ol;3-(azetidin-3-ylamino)propan-1-ol;tert-butyl 3-oxoazetidine-1-carboxylate;5-[2-ethoxy-5-[3-(3-hydroxypropylamino)azetidin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;2,2,2-trifluoroacetic acid (PubChem CID 165061573) has the molecular formula C59H88ClF3N14O16S2 and a molecular weight of 1406.02 g/mol. Its IUPAC name is 3-aminopropan-1-ol;3-(azetidin-3-ylamino)propan-1-ol;tert-butyl 3-oxoazetidine-1-carboxylate;5-[2-ethoxy-5-[3-(3-hydroxypropylamino)azetidin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-aminopropan-1-ol;3-(azetidin-3-ylamino)propan-1-ol;tert-butyl 3-oxoazetidine-1-carboxylate;5-[2-ethoxy-5-[3-(3-hydroxypropylamino)azetidin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;2,2,2-trifluoroacetic acid
• PubChem CID: 165061573
• Molecular Formula: C59H88ClF3N14O16S2
• Molecular Weight: 1406.02 g/mol
• Exact Mass: 1404.56
• IUPAC Name: 3-aminopropan-1-ol;3-(azetidin-3-ylamino)propan-1-ol;tert-butyl 3-oxoazetidine-1-carboxylate;5-[2-ethoxy-5-[3-(3-hydroxypropylamino)azetidin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;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(NCCCO)C4)ccc3OCC)nc12.NCCCO.O=C(O)C(F)(F)F.OCCCNC1CNC1
• InChI: InChI=1S/C23H32N6O5S.C17H19ClN4O4S.C8H13NO3.C6H14N2O.C3H9NO.C2HF3O2/c1-4-7-18-20-21(28(3)27-18)23(31)26-22(25-20)17-12-16(8-9-19(17)34-5-2)35(32,33)29-13-15(14-29)24-10-6-11-30;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;1-8(2,3)12-7(11)9-4-6(10)5-9;9-3-1-2-8-6-4-7-5-6;4-2-1-3-5;3-2(4,5)1(6)7/h8-9,12,15,24,30H,4-7,10-11,13-14H2,1-3H3,(H,25,26,31);7-9H,4-6H2,1-3H3,(H,19,20,23);4-5H2,1-3H3;6-9H,1-5H2;5H,1-4H2;(H,6,7)
• InChIKey: PHNIDAXJLSVAHL-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 423.83 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 25
• Rotatable Bonds: 23
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1406.02
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-aminopropan-1-ol;3-(azetidin-3-ylamino)propan-1-ol;tert-butyl 3-oxoazetidine-1-carboxylate;5-[2-ethoxy-5-[3-(3-hydroxypropylamino)azetidin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;2,2,2-trifluoroacetic acid (CID 165061573) is 3-aminopropan-1-ol;3-(azetidin-3-ylamino)propan-1-ol;tert-butyl 3-oxoazetidine-1-carboxylate;5-[2-ethoxy-5-[3-(3-hydroxypropylamino)azetidin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 3-aminopropan-1-ol;3-(azetidin-3-ylamino)propan-1-ol;tert-butyl 3-oxoazetidine-1-carboxylate;5-[2-ethoxy-5-[3-(3-hydroxypropylamino)azetidin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;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(NCCCO)C4)ccc3OCC)nc12.NCCCO.O=C(O)C(F)(F)F.OCCCNC1CNC1.

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

The InChIKey is PHNIDAXJLSVAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O5S.C17H19ClN4O4S.C8H13NO3.C6H14N2O.C3H9NO.C2HF3O2/c1-4-7-18-20-21(28(3)27-18)23(31)26-22(25-20)17-12-16(8-9-19(17)34-5-2)35(32,33)29-13-15(14-29)24-10-6-11-30;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;1-8(2,3)12-7(11)9-4-6(10)5-9;9-3-1-2-8-6-4-7-5-6;4-2-1-3-5;3-2(4,5)1(6)7/h8-9,12,15,24,30H,4-7,10-11,13-14H2,1-3H3,(H,25,26,31);7-9H,4-6H2,1-3H3,(H,19,20,23);4-5H2,1-3H3;6-9H,1-5H2;5H,1-4H2;(H,6,7).

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

3-aminopropan-1-ol;3-(azetidin-3-ylamino)propan-1-ol;tert-butyl 3-oxoazetidine-1-carboxylate;5-[2-ethoxy-5-[3-(3-hydroxypropylamino)azetidin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;2,2,2-trifluoroacetic acid has a molecular weight of 1406.02 g/mol, XLogP of 3.32, 23 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-aminopropan-1-ol;3-(azetidin-3-ylamino)propan-1-ol;tert-butyl 3-oxoazetidine-1-carboxylate;5-[2-ethoxy-5-[3-(3-hydroxypropylamino)azetidin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 165061573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).