N-(azetidin-3-yl)-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide;tert-butyl 3-aminoazetidine-1-carboxylate;4-ethoxy-N-(1-methylazetidin-3-yl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;2,2,2-trifluoroacetic acid

C68H90ClF3N18O16S3 — CID 165068820

About N-(azetidin-3-yl)-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide;tert-butyl 3-aminoazetidine-1-carboxylate;4-ethoxy-N-(1-methylazetidin-3-yl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;2,2,2-trifluoroacetic acid

N-(azetidin-3-yl)-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide;tert-butyl 3-aminoazetidine-1-carboxylate;4-ethoxy-N-(1-methylazetidin-3-yl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide;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 165068820) has the molecular formula C68H90ClF3N18O16S3 and a molecular weight of 1604.23 g/mol. Its IUPAC name is N-(azetidin-3-yl)-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide;tert-butyl 3-aminoazetidine-1-carboxylate;4-ethoxy-N-(1-methylazetidin-3-yl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide;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: N-(azetidin-3-yl)-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide;tert-butyl 3-aminoazetidine-1-carboxylate;4-ethoxy-N-(1-methylazetidin-3-yl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide;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: 165068820
• Molecular Formula: C68H90ClF3N18O16S3
• Molecular Weight: 1604.23 g/mol
• Exact Mass: 1602.56
• IUPAC Name: N-(azetidin-3-yl)-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide;tert-butyl 3-aminoazetidine-1-carboxylate;4-ethoxy-N-(1-methylazetidin-3-yl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide;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(N)C1.CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)Cl)ccc3OCC)nc12.CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NC4CN(C)C4)ccc3OCC)nc12.CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NC4CNC4)ccc3OCC)nc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H28N6O4S.C20H26N6O4S.C17H19ClN4O4S.C8H16N2O2.C2HF3O2/c1-5-7-16-18-19(27(4)24-16)21(28)23-20(22-18)15-10-14(8-9-17(15)31-6-2)32(29,30)25-13-11-26(3)12-13;1-4-6-15-17-18(26(3)24-15)20(27)23-19(22-17)14-9-13(7-8-16(14)30-5-2)31(28,29)25-12-10-21-11-12;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)10-4-6(9)5-10;3-2(4,5)1(6)7/h8-10,13,25H,5-7,11-12H2,1-4H3,(H,22,23,28);7-9,12,21,25H,4-6,10-11H2,1-3H3,(H,22,23,27);7-9H,4-6H2,1-3H3,(H,19,20,23);6H,4-5,9H2,1-3H3;(H,6,7)
• InChIKey: VZTYAIMDXLKSGB-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 453.01 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 27
• Rotatable Bonds: 22
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1604.23
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of N-(azetidin-3-yl)-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide;tert-butyl 3-aminoazetidine-1-carboxylate;4-ethoxy-N-(1-methylazetidin-3-yl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide;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 N-(azetidin-3-yl)-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide;tert-butyl 3-aminoazetidine-1-carboxylate;4-ethoxy-N-(1-methylazetidin-3-yl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide;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 165068820) is N-(azetidin-3-yl)-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide;tert-butyl 3-aminoazetidine-1-carboxylate;4-ethoxy-N-(1-methylazetidin-3-yl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide;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 N-(azetidin-3-yl)-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide;tert-butyl 3-aminoazetidine-1-carboxylate;4-ethoxy-N-(1-methylazetidin-3-yl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide;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 N-(azetidin-3-yl)-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide;tert-butyl 3-aminoazetidine-1-carboxylate;4-ethoxy-N-(1-methylazetidin-3-yl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide;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(N)C1.CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)Cl)ccc3OCC)nc12.CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NC4CN(C)C4)ccc3OCC)nc12.CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NC4CNC4)ccc3OCC)nc12.O=C(O)C(F)(F)F.

What is the InChIKey of N-(azetidin-3-yl)-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide;tert-butyl 3-aminoazetidine-1-carboxylate;4-ethoxy-N-(1-methylazetidin-3-yl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide;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 VZTYAIMDXLKSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O4S.C20H26N6O4S.C17H19ClN4O4S.C8H16N2O2.C2HF3O2/c1-5-7-16-18-19(27(4)24-16)21(28)23-20(22-18)15-10-14(8-9-17(15)31-6-2)32(29,30)25-13-11-26(3)12-13;1-4-6-15-17-18(26(3)24-15)20(27)23-19(22-17)14-9-13(7-8-16(14)30-5-2)31(28,29)25-12-10-21-11-12;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)10-4-6(9)5-10;3-2(4,5)1(6)7/h8-10,13,25H,5-7,11-12H2,1-4H3,(H,22,23,28);7-9,12,21,25H,4-6,10-11H2,1-3H3,(H,22,23,27);7-9H,4-6H2,1-3H3,(H,19,20,23);6H,4-5,9H2,1-3H3;(H,6,7).

What are the key properties of N-(azetidin-3-yl)-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide;tert-butyl 3-aminoazetidine-1-carboxylate;4-ethoxy-N-(1-methylazetidin-3-yl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;2,2,2-trifluoroacetic acid?

N-(azetidin-3-yl)-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide;tert-butyl 3-aminoazetidine-1-carboxylate;4-ethoxy-N-(1-methylazetidin-3-yl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide;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 1604.23 g/mol, XLogP of 5.99, 22 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for N-(azetidin-3-yl)-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide;tert-butyl 3-aminoazetidine-1-carboxylate;4-ethoxy-N-(1-methylazetidin-3-yl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide;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 165068820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).