2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-ethylsulfonylpyrimidine;7-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylpyrazolo[1,5-a]pyrimidine;7-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylpyrazolo[1,5-a]pyrimidine;1-[2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]propan-1-one;1-[2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]propan-1-one

C129H133N17O14S — CID 161374711

About 2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-ethylsulfonylpyrimidine;7-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylpyrazolo[1,5-a]pyrimidine;7-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylpyrazolo[1,5-a]pyrimidine;1-[2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]propan-1-one;1-[2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]propan-1-one

2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-ethylsulfonylpyrimidine;7-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylpyrazolo[1,5-a]pyrimidine;7-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylpyrazolo[1,5-a]pyrimidine;1-[2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]propan-1-one;1-[2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]propan-1-one (PubChem CID 161374711) has the molecular formula C129H133N17O14S and a molecular weight of 2177.65 g/mol. Its IUPAC name is 2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-ethylsulfonylpyrimidine;7-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylpyrazolo[1,5-a]pyrimidine;7-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylpyrazolo[1,5-a]pyrimidine;1-[2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]propan-1-one;1-[2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]propan-1-one.

Molecular Properties

• Compound Name: 2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-ethylsulfonylpyrimidine;7-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylpyrazolo[1,5-a]pyrimidine;7-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylpyrazolo[1,5-a]pyrimidine;1-[2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]propan-1-one;1-[2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]propan-1-one
• PubChem CID: 161374711
• Molecular Formula: C129H133N17O14S
• Molecular Weight: 2177.65 g/mol
• Exact Mass: 2175.99
• IUPAC Name: 2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-ethylsulfonylpyrimidine;7-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylpyrazolo[1,5-a]pyrimidine;7-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylpyrazolo[1,5-a]pyrimidine;1-[2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]propan-1-one;1-[2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]propan-1-one
• SMILES: CCC(=O)c1cnc(-c2ccc(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)cc2)nc1.CCC(=O)c1cnc(-c2ccc(CN3CCC[C@H]3c3ccc4c(c3)OCCO4)cc2)nc1.CCS(=O)(=O)c1cnc(-c2ccc(CN3CCC[C@H]3c3ccc4c(c3)OCCO4)cc2)nc1.Cc1cc(-c2ccc(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)cc2)n2nccc2n1.Cc1cc(-c2ccc(CN3CCC[C@H]3c3ccc4c(c3)OCCO4)cc2)n2nccc2n1
• InChI: InChI=1S/2C26H26N4O2.2C26H27N3O3.C25H27N3O4S/c2*1-18-15-23(30-26(28-18)10-11-27-30)20-6-4-19(5-7-20)17-29-12-2-3-22(29)21-8-9-24-25(16-21)32-14-13-31-24;2*1-2-23(30)21-15-27-26(28-16-21)19-7-5-18(6-8-19)17-29-11-3-4-22(29)20-9-10-24-25(14-20)32-13-12-31-24;1-2-33(29,30)21-15-26-25(27-16-21)19-7-5-18(6-8-19)17-28-11-3-4-22(28)20-9-10-23-24(14-20)32-13-12-31-23/h2*4-11,15-16,22H,2-3,12-14,17H2,1H3;2*5-10,14-16,22H,2-4,11-13,17H2,1H3;5-10,14-16,22H,2-4,11-13,17H2,1H3/t5*22-/m10100/s1
• InChIKey: VQXPNCLAYPYBEI-NPSNDFSGSA-N
• XLogP: 23.36
• TPSA: 314.50 Ų
• H-Bond Acceptors: 31
• Rotatable Bonds: 26
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2177.65
LogP ≤ 5	23.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-ethylsulfonylpyrimidine;7-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylpyrazolo[1,5-a]pyrimidine;7-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylpyrazolo[1,5-a]pyrimidine;1-[2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]propan-1-one;1-[2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]propan-1-one?

The IUPAC name of 2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-ethylsulfonylpyrimidine;7-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylpyrazolo[1,5-a]pyrimidine;7-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylpyrazolo[1,5-a]pyrimidine;1-[2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]propan-1-one;1-[2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]propan-1-one (CID 161374711) is 2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-ethylsulfonylpyrimidine;7-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylpyrazolo[1,5-a]pyrimidine;7-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylpyrazolo[1,5-a]pyrimidine;1-[2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]propan-1-one;1-[2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]propan-1-one.

What is the SMILES notation for 2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-ethylsulfonylpyrimidine;7-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylpyrazolo[1,5-a]pyrimidine;7-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylpyrazolo[1,5-a]pyrimidine;1-[2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]propan-1-one;1-[2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]propan-1-one?

The canonical SMILES for 2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-ethylsulfonylpyrimidine;7-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylpyrazolo[1,5-a]pyrimidine;7-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylpyrazolo[1,5-a]pyrimidine;1-[2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]propan-1-one;1-[2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]propan-1-one is CCC(=O)c1cnc(-c2ccc(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)cc2)nc1.CCC(=O)c1cnc(-c2ccc(CN3CCC[C@H]3c3ccc4c(c3)OCCO4)cc2)nc1.CCS(=O)(=O)c1cnc(-c2ccc(CN3CCC[C@H]3c3ccc4c(c3)OCCO4)cc2)nc1.Cc1cc(-c2ccc(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)cc2)n2nccc2n1.Cc1cc(-c2ccc(CN3CCC[C@H]3c3ccc4c(c3)OCCO4)cc2)n2nccc2n1.

What is the InChIKey of 2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-ethylsulfonylpyrimidine;7-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylpyrazolo[1,5-a]pyrimidine;7-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylpyrazolo[1,5-a]pyrimidine;1-[2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]propan-1-one;1-[2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]propan-1-one?

The InChIKey is VQXPNCLAYPYBEI-NPSNDFSGSA-N. The full InChI is InChI=1S/2C26H26N4O2.2C26H27N3O3.C25H27N3O4S/c2*1-18-15-23(30-26(28-18)10-11-27-30)20-6-4-19(5-7-20)17-29-12-2-3-22(29)21-8-9-24-25(16-21)32-14-13-31-24;2*1-2-23(30)21-15-27-26(28-16-21)19-7-5-18(6-8-19)17-29-11-3-4-22(29)20-9-10-24-25(14-20)32-13-12-31-24;1-2-33(29,30)21-15-26-25(27-16-21)19-7-5-18(6-8-19)17-28-11-3-4-22(28)20-9-10-23-24(14-20)32-13-12-31-23/h2*4-11,15-16,22H,2-3,12-14,17H2,1H3;2*5-10,14-16,22H,2-4,11-13,17H2,1H3;5-10,14-16,22H,2-4,11-13,17H2,1H3/t5*22-/m10100/s1.

What are the key properties of 2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-ethylsulfonylpyrimidine;7-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylpyrazolo[1,5-a]pyrimidine;7-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylpyrazolo[1,5-a]pyrimidine;1-[2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]propan-1-one;1-[2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]propan-1-one?

2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-ethylsulfonylpyrimidine;7-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylpyrazolo[1,5-a]pyrimidine;7-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylpyrazolo[1,5-a]pyrimidine;1-[2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]propan-1-one;1-[2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]propan-1-one has a molecular weight of 2177.65 g/mol, XLogP of 23.36, 26 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-ethylsulfonylpyrimidine;7-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylpyrazolo[1,5-a]pyrimidine;7-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylpyrazolo[1,5-a]pyrimidine;1-[2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]propan-1-one;1-[2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]propan-1-one is sourced from PubChem (CID 161374711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).