2-[5-[4,4-bis(2-hydroxyethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-ethyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;ethyl 2-[4-(2-ethoxy-2-oxoethyl)-1-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]acetate;ethyl 2-[4-(2-ethoxy-2-oxoethyl)piperidin-4-yl]acetate;3-(5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxybenzenesulfonyl chloride;hydrochloride

C94H134Cl2N12O22S3 — CID 163487665

About 2-[5-[4,4-bis(2-hydroxyethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-ethyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;ethyl 2-[4-(2-ethoxy-2-oxoethyl)-1-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]acetate;ethyl 2-[4-(2-ethoxy-2-oxoethyl)piperidin-4-yl]acetate;3-(5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxybenzenesulfonyl chloride;hydrochloride

2-[5-[4,4-bis(2-hydroxyethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-ethyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;ethyl 2-[4-(2-ethoxy-2-oxoethyl)-1-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]acetate;ethyl 2-[4-(2-ethoxy-2-oxoethyl)piperidin-4-yl]acetate;3-(5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxybenzenesulfonyl chloride;hydrochloride (PubChem CID 163487665) has the molecular formula C94H134Cl2N12O22S3 and a molecular weight of 1951.27 g/mol. Its IUPAC name is 2-[5-[4,4-bis(2-hydroxyethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-ethyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;ethyl 2-[4-(2-ethoxy-2-oxoethyl)-1-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]acetate;ethyl 2-[4-(2-ethoxy-2-oxoethyl)piperidin-4-yl]acetate;3-(5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxybenzenesulfonyl chloride;hydrochloride.

Molecular Properties

• Compound Name: 2-[5-[4,4-bis(2-hydroxyethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-ethyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;ethyl 2-[4-(2-ethoxy-2-oxoethyl)-1-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]acetate;ethyl 2-[4-(2-ethoxy-2-oxoethyl)piperidin-4-yl]acetate;3-(5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxybenzenesulfonyl chloride;hydrochloride
• PubChem CID: 163487665
• Molecular Formula: C94H134Cl2N12O22S3
• Molecular Weight: 1951.27 g/mol
• Exact Mass: 1948.83
• IUPAC Name: 2-[5-[4,4-bis(2-hydroxyethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-ethyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;ethyl 2-[4-(2-ethoxy-2-oxoethyl)-1-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]acetate;ethyl 2-[4-(2-ethoxy-2-oxoethyl)piperidin-4-yl]acetate;3-(5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxybenzenesulfonyl chloride;hydrochloride
• SMILES: CCCOc1ccc(S(=O)(=O)Cl)cc1-c1nc2c(CCC)cn(C)c2c(=O)[nH]1.CCCOc1ccc(S(=O)(=O)N2CCC(CC(=O)OCC)(CC(=O)OCC)CC2)cc1-c1nc2c(CCC)cn(CC)c2c(=O)[nH]1.CCCOc1ccc(S(=O)(=O)N2CCC(CCO)(CCO)CC2)cc1-c1nc2c(CCC)cn(CC)c2c(=O)[nH]1.CCOC(=O)CC1(CC(=O)OCC)CCNCC1.Cl
• InChI: InChI=1S/C33H46N4O8S.C29H42N4O6S.C19H22ClN3O4S.C13H23NO4.ClH/c1-6-11-23-22-36(8-3)30-29(23)34-31(35-32(30)40)25-19-24(12-13-26(25)45-18-7-2)46(41,42)37-16-14-33(15-17-37,20-27(38)43-9-4)21-28(39)44-10-5;1-4-7-21-20-32(6-3)26-25(21)30-27(31-28(26)36)23-19-22(8-9-24(23)39-18-5-2)40(37,38)33-14-10-29(11-15-33,12-16-34)13-17-35;1-4-6-12-11-23(3)17-16(12)21-18(22-19(17)24)14-10-13(28(20,25)26)7-8-15(14)27-9-5-2;1-3-17-11(15)9-13(5-7-14-8-6-13)10-12(16)18-4-2;/h12-13,19,22H,6-11,14-18,20-21H2,1-5H3,(H,34,35,40);8-9,19-20,34-35H,4-7,10-18H2,1-3H3,(H,30,31,36);7-8,10-11H,4-6,9H2,1-3H3,(H,21,22,24);14H,3-10H2,1-2H3;1H
• InChIKey: LDUNXCKIERHPOE-UHFFFAOYSA-N
• XLogP: 13.80
• TPSA: 446.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 29
• Rotatable Bonds: 41
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1951.27
LogP ≤ 5	13.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4,4-bis(2-hydroxyethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-ethyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;ethyl 2-[4-(2-ethoxy-2-oxoethyl)-1-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]acetate;ethyl 2-[4-(2-ethoxy-2-oxoethyl)piperidin-4-yl]acetate;3-(5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxybenzenesulfonyl chloride;hydrochloride?

The IUPAC name of 2-[5-[4,4-bis(2-hydroxyethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-ethyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;ethyl 2-[4-(2-ethoxy-2-oxoethyl)-1-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]acetate;ethyl 2-[4-(2-ethoxy-2-oxoethyl)piperidin-4-yl]acetate;3-(5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxybenzenesulfonyl chloride;hydrochloride (CID 163487665) is 2-[5-[4,4-bis(2-hydroxyethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-ethyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;ethyl 2-[4-(2-ethoxy-2-oxoethyl)-1-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]acetate;ethyl 2-[4-(2-ethoxy-2-oxoethyl)piperidin-4-yl]acetate;3-(5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxybenzenesulfonyl chloride;hydrochloride.

What is the SMILES notation for 2-[5-[4,4-bis(2-hydroxyethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-ethyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;ethyl 2-[4-(2-ethoxy-2-oxoethyl)-1-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]acetate;ethyl 2-[4-(2-ethoxy-2-oxoethyl)piperidin-4-yl]acetate;3-(5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxybenzenesulfonyl chloride;hydrochloride?

The canonical SMILES for 2-[5-[4,4-bis(2-hydroxyethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-ethyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;ethyl 2-[4-(2-ethoxy-2-oxoethyl)-1-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]acetate;ethyl 2-[4-(2-ethoxy-2-oxoethyl)piperidin-4-yl]acetate;3-(5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxybenzenesulfonyl chloride;hydrochloride is CCCOc1ccc(S(=O)(=O)Cl)cc1-c1nc2c(CCC)cn(C)c2c(=O)[nH]1.CCCOc1ccc(S(=O)(=O)N2CCC(CC(=O)OCC)(CC(=O)OCC)CC2)cc1-c1nc2c(CCC)cn(CC)c2c(=O)[nH]1.CCCOc1ccc(S(=O)(=O)N2CCC(CCO)(CCO)CC2)cc1-c1nc2c(CCC)cn(CC)c2c(=O)[nH]1.CCOC(=O)CC1(CC(=O)OCC)CCNCC1.Cl.

What is the InChIKey of 2-[5-[4,4-bis(2-hydroxyethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-ethyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;ethyl 2-[4-(2-ethoxy-2-oxoethyl)-1-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]acetate;ethyl 2-[4-(2-ethoxy-2-oxoethyl)piperidin-4-yl]acetate;3-(5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxybenzenesulfonyl chloride;hydrochloride?

The InChIKey is LDUNXCKIERHPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N4O8S.C29H42N4O6S.C19H22ClN3O4S.C13H23NO4.ClH/c1-6-11-23-22-36(8-3)30-29(23)34-31(35-32(30)40)25-19-24(12-13-26(25)45-18-7-2)46(41,42)37-16-14-33(15-17-37,20-27(38)43-9-4)21-28(39)44-10-5;1-4-7-21-20-32(6-3)26-25(21)30-27(31-28(26)36)23-19-22(8-9-24(23)39-18-5-2)40(37,38)33-14-10-29(11-15-33,12-16-34)13-17-35;1-4-6-12-11-23(3)17-16(12)21-18(22-19(17)24)14-10-13(28(20,25)26)7-8-15(14)27-9-5-2;1-3-17-11(15)9-13(5-7-14-8-6-13)10-12(16)18-4-2;/h12-13,19,22H,6-11,14-18,20-21H2,1-5H3,(H,34,35,40);8-9,19-20,34-35H,4-7,10-18H2,1-3H3,(H,30,31,36);7-8,10-11H,4-6,9H2,1-3H3,(H,21,22,24);14H,3-10H2,1-2H3;1H.

What are the key properties of 2-[5-[4,4-bis(2-hydroxyethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-ethyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;ethyl 2-[4-(2-ethoxy-2-oxoethyl)-1-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]acetate;ethyl 2-[4-(2-ethoxy-2-oxoethyl)piperidin-4-yl]acetate;3-(5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxybenzenesulfonyl chloride;hydrochloride?

2-[5-[4,4-bis(2-hydroxyethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-ethyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;ethyl 2-[4-(2-ethoxy-2-oxoethyl)-1-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]acetate;ethyl 2-[4-(2-ethoxy-2-oxoethyl)piperidin-4-yl]acetate;3-(5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxybenzenesulfonyl chloride;hydrochloride has a molecular weight of 1951.27 g/mol, XLogP of 13.80, 41 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4,4-bis(2-hydroxyethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-ethyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;ethyl 2-[4-(2-ethoxy-2-oxoethyl)-1-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]acetate;ethyl 2-[4-(2-ethoxy-2-oxoethyl)piperidin-4-yl]acetate;3-(5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxybenzenesulfonyl chloride;hydrochloride is sourced from PubChem (CID 163487665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).