3-[azetidin-3-yl(methyl)amino]propan-1-ol;tert-butyl 3-oxoazetidine-1-carboxylate;5-[2-ethoxy-5-[3-[3-hydroxypropyl(methyl)amino]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;pentan-1-ol;2,2,2-trifluoroacetic acid

C63H95ClF3N13O16S2 — CID 164982018

About 3-[azetidin-3-yl(methyl)amino]propan-1-ol;tert-butyl 3-oxoazetidine-1-carboxylate;5-[2-ethoxy-5-[3-[3-hydroxypropyl(methyl)amino]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;pentan-1-ol;2,2,2-trifluoroacetic acid

3-[azetidin-3-yl(methyl)amino]propan-1-ol;tert-butyl 3-oxoazetidine-1-carboxylate;5-[2-ethoxy-5-[3-[3-hydroxypropyl(methyl)amino]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;pentan-1-ol;2,2,2-trifluoroacetic acid (PubChem CID 164982018) has the molecular formula C63H95ClF3N13O16S2 and a molecular weight of 1447.11 g/mol. Its IUPAC name is 3-[azetidin-3-yl(methyl)amino]propan-1-ol;tert-butyl 3-oxoazetidine-1-carboxylate;5-[2-ethoxy-5-[3-[3-hydroxypropyl(methyl)amino]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;pentan-1-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[azetidin-3-yl(methyl)amino]propan-1-ol;tert-butyl 3-oxoazetidine-1-carboxylate;5-[2-ethoxy-5-[3-[3-hydroxypropyl(methyl)amino]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;pentan-1-ol;2,2,2-trifluoroacetic acid
• PubChem CID: 164982018
• Molecular Formula: C63H95ClF3N13O16S2
• Molecular Weight: 1447.11 g/mol
• Exact Mass: 1445.61
• IUPAC Name: 3-[azetidin-3-yl(methyl)amino]propan-1-ol;tert-butyl 3-oxoazetidine-1-carboxylate;5-[2-ethoxy-5-[3-[3-hydroxypropyl(methyl)amino]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;pentan-1-ol;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)OC(=O)N1CC(=O)C1.CCCCCO.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(C)CCCO)C4)ccc3OCC)nc12.CN(CCCO)C1CNC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H34N6O5S.C17H19ClN4O4S.C8H13NO3.C7H16N2O.C5H12O.C2HF3O2/c1-5-8-19-21-22(29(4)27-19)24(32)26-23(25-21)18-13-17(9-10-20(18)35-6-2)36(33,34)30-14-16(15-30)28(3)11-7-12-31;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;1-9(3-2-4-10)7-5-8-6-7;1-2-3-4-5-6;3-2(4,5)1(6)7/h9-10,13,16,31H,5-8,11-12,14-15H2,1-4H3,(H,25,26,32);7-9H,4-6H2,1-3H3,(H,19,20,23);4-5H2,1-3H3;7-8,10H,2-6H2,1H3;6H,2-5H2,1H3;(H,6,7)
• InChIKey: CZGPWWUWSXUBHR-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 380.23 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 24
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1447.11
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

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(methyl)amino]propan-1-ol;tert-butyl 3-oxoazetidine-1-carboxylate;5-[2-ethoxy-5-[3-[3-hydroxypropyl(methyl)amino]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;pentan-1-ol;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[azetidin-3-yl(methyl)amino]propan-1-ol;tert-butyl 3-oxoazetidine-1-carboxylate;5-[2-ethoxy-5-[3-[3-hydroxypropyl(methyl)amino]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;pentan-1-ol;2,2,2-trifluoroacetic acid (CID 164982018) is 3-[azetidin-3-yl(methyl)amino]propan-1-ol;tert-butyl 3-oxoazetidine-1-carboxylate;5-[2-ethoxy-5-[3-[3-hydroxypropyl(methyl)amino]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;pentan-1-ol;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[azetidin-3-yl(methyl)amino]propan-1-ol;tert-butyl 3-oxoazetidine-1-carboxylate;5-[2-ethoxy-5-[3-[3-hydroxypropyl(methyl)amino]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;pentan-1-ol;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[azetidin-3-yl(methyl)amino]propan-1-ol;tert-butyl 3-oxoazetidine-1-carboxylate;5-[2-ethoxy-5-[3-[3-hydroxypropyl(methyl)amino]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;pentan-1-ol;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)N1CC(=O)C1.CCCCCO.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(C)CCCO)C4)ccc3OCC)nc12.CN(CCCO)C1CNC1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[azetidin-3-yl(methyl)amino]propan-1-ol;tert-butyl 3-oxoazetidine-1-carboxylate;5-[2-ethoxy-5-[3-[3-hydroxypropyl(methyl)amino]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;pentan-1-ol;2,2,2-trifluoroacetic acid?

The InChIKey is CZGPWWUWSXUBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O5S.C17H19ClN4O4S.C8H13NO3.C7H16N2O.C5H12O.C2HF3O2/c1-5-8-19-21-22(29(4)27-19)24(32)26-23(25-21)18-13-17(9-10-20(18)35-6-2)36(33,34)30-14-16(15-30)28(3)11-7-12-31;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;1-9(3-2-4-10)7-5-8-6-7;1-2-3-4-5-6;3-2(4,5)1(6)7/h9-10,13,16,31H,5-8,11-12,14-15H2,1-4H3,(H,25,26,32);7-9H,4-6H2,1-3H3,(H,19,20,23);4-5H2,1-3H3;7-8,10H,2-6H2,1H3;6H,2-5H2,1H3;(H,6,7).

What are the key properties of 3-[azetidin-3-yl(methyl)amino]propan-1-ol;tert-butyl 3-oxoazetidine-1-carboxylate;5-[2-ethoxy-5-[3-[3-hydroxypropyl(methyl)amino]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;pentan-1-ol;2,2,2-trifluoroacetic acid?

3-[azetidin-3-yl(methyl)amino]propan-1-ol;tert-butyl 3-oxoazetidine-1-carboxylate;5-[2-ethoxy-5-[3-[3-hydroxypropyl(methyl)amino]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;pentan-1-ol;2,2,2-trifluoroacetic acid has a molecular weight of 1447.11 g/mol, XLogP of 5.84, 24 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[azetidin-3-yl(methyl)amino]propan-1-ol;tert-butyl 3-oxoazetidine-1-carboxylate;5-[2-ethoxy-5-[3-[3-hydroxypropyl(methyl)amino]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;pentan-1-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 164982018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).