N-(azetidin-3-yl)-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide;3-bromopropan-1-ol;4-ethoxy-N-[1-(3-hydroxypropyl)azetidin-3-yl]-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide;oxolane;2,2,2-trifluoroacetic acid

C52H74BrF3N12O13S2 — CID 164963382

About N-(azetidin-3-yl)-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide;3-bromopropan-1-ol;4-ethoxy-N-[1-(3-hydroxypropyl)azetidin-3-yl]-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide;oxolane;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;3-bromopropan-1-ol;4-ethoxy-N-[1-(3-hydroxypropyl)azetidin-3-yl]-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide;oxolane;2,2,2-trifluoroacetic acid (PubChem CID 164963382) has the molecular formula C52H74BrF3N12O13S2 and a molecular weight of 1276.27 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;3-bromopropan-1-ol;4-ethoxy-N-[1-(3-hydroxypropyl)azetidin-3-yl]-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide;oxolane;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;3-bromopropan-1-ol;4-ethoxy-N-[1-(3-hydroxypropyl)azetidin-3-yl]-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide;oxolane;2,2,2-trifluoroacetic acid
• PubChem CID: 164963382
• Molecular Formula: C52H74BrF3N12O13S2
• Molecular Weight: 1276.27 g/mol
• Exact Mass: 1274.41
• IUPAC Name: N-(azetidin-3-yl)-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide;3-bromopropan-1-ol;4-ethoxy-N-[1-(3-hydroxypropyl)azetidin-3-yl]-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide;oxolane;2,2,2-trifluoroacetic acid
• SMILES: C1CCOC1.CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NC4CN(CCCO)C4)ccc3OCC)nc12.CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NC4CNC4)ccc3OCC)nc12.O=C(O)C(F)(F)F.OCCCBr
• InChI: InChI=1S/C23H32N6O5S.C20H26N6O4S.C4H8O.C3H7BrO.C2HF3O2/c1-4-7-18-20-21(28(3)26-18)23(31)25-22(24-20)17-12-16(8-9-19(17)34-5-2)35(32,33)27-15-13-29(14-15)10-6-11-30;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;1-2-4-5-3-1;4-2-1-3-5;3-2(4,5)1(6)7/h8-9,12,15,27,30H,4-7,10-11,13-14H2,1-3H3,(H,24,25,31);7-9,12,21,25H,4-6,10-11H2,1-3H3,(H,22,23,27);1-4H2;5H,1-3H2;(H,6,7)
• InChIKey: PBSSRDDRBCNGSD-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 340.20 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 21
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1276.27
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

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;3-bromopropan-1-ol;4-ethoxy-N-[1-(3-hydroxypropyl)azetidin-3-yl]-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide;oxolane;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;3-bromopropan-1-ol;4-ethoxy-N-[1-(3-hydroxypropyl)azetidin-3-yl]-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide;oxolane;2,2,2-trifluoroacetic acid (CID 164963382) is N-(azetidin-3-yl)-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide;3-bromopropan-1-ol;4-ethoxy-N-[1-(3-hydroxypropyl)azetidin-3-yl]-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide;oxolane;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;3-bromopropan-1-ol;4-ethoxy-N-[1-(3-hydroxypropyl)azetidin-3-yl]-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide;oxolane;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;3-bromopropan-1-ol;4-ethoxy-N-[1-(3-hydroxypropyl)azetidin-3-yl]-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide;oxolane;2,2,2-trifluoroacetic acid is C1CCOC1.CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NC4CN(CCCO)C4)ccc3OCC)nc12.CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NC4CNC4)ccc3OCC)nc12.O=C(O)C(F)(F)F.OCCCBr.

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;3-bromopropan-1-ol;4-ethoxy-N-[1-(3-hydroxypropyl)azetidin-3-yl]-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide;oxolane;2,2,2-trifluoroacetic acid?

The InChIKey is PBSSRDDRBCNGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O5S.C20H26N6O4S.C4H8O.C3H7BrO.C2HF3O2/c1-4-7-18-20-21(28(3)26-18)23(31)25-22(24-20)17-12-16(8-9-19(17)34-5-2)35(32,33)27-15-13-29(14-15)10-6-11-30;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;1-2-4-5-3-1;4-2-1-3-5;3-2(4,5)1(6)7/h8-9,12,15,27,30H,4-7,10-11,13-14H2,1-3H3,(H,24,25,31);7-9,12,21,25H,4-6,10-11H2,1-3H3,(H,22,23,27);1-4H2;5H,1-3H2;(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;3-bromopropan-1-ol;4-ethoxy-N-[1-(3-hydroxypropyl)azetidin-3-yl]-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide;oxolane;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;3-bromopropan-1-ol;4-ethoxy-N-[1-(3-hydroxypropyl)azetidin-3-yl]-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide;oxolane;2,2,2-trifluoroacetic acid has a molecular weight of 1276.27 g/mol, XLogP of 4.14, 21 rotatable bonds, 8 hydrogen bond donors, and 20 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;3-bromopropan-1-ol;4-ethoxy-N-[1-(3-hydroxypropyl)azetidin-3-yl]-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide;oxolane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 164963382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).