2-[2-acetyloxyethyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylamino]ethyl acetate;N,N-bis(2-hydroxyethyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide

C48H66N10O14S2 — CID 161415886

About 2-[2-acetyloxyethyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylamino]ethyl acetate;N,N-bis(2-hydroxyethyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide

2-[2-acetyloxyethyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylamino]ethyl acetate;N,N-bis(2-hydroxyethyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide (PubChem CID 161415886) has the molecular formula C48H66N10O14S2 and a molecular weight of 1071.25 g/mol. Its IUPAC name is 2-[2-acetyloxyethyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylamino]ethyl acetate;N,N-bis(2-hydroxyethyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide.

Molecular Properties

• Compound Name: 2-[2-acetyloxyethyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylamino]ethyl acetate;N,N-bis(2-hydroxyethyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide
• PubChem CID: 161415886
• Molecular Formula: C48H66N10O14S2
• Molecular Weight: 1071.25 g/mol
• Exact Mass: 1070.42
• IUPAC Name: 2-[2-acetyloxyethyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylamino]ethyl acetate;N,N-bis(2-hydroxyethyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide
• SMILES: CCCOc1ccc(S(=O)(=O)N(CCO)CCO)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1.CCCOc1ccc(S(=O)(=O)N(CCOC(C)=O)CCOC(C)=O)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1
• InChI: InChI=1S/C26H35N5O8S.C22H31N5O6S/c1-6-8-21-23-24(30(5)29-21)26(34)28-25(27-23)20-16-19(9-10-22(20)39-13-7-2)40(35,36)31(11-14-37-17(3)32)12-15-38-18(4)33;1-4-6-17-19-20(26(3)25-17)22(30)24-21(23-19)16-14-15(7-8-18(16)33-13-5-2)34(31,32)27(9-11-28)10-12-29/h9-10,16H,6-8,11-15H2,1-5H3,(H,27,28,34);7-8,14,28-29H,4-6,9-13H2,1-3H3,(H,23,24,30)
• InChIKey: VWBSHTXFPFGDNX-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 313.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1071.25
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 2-[2-acetyloxyethyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylamino]ethyl acetate;N,N-bis(2-hydroxyethyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide?

The IUPAC name of 2-[2-acetyloxyethyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylamino]ethyl acetate;N,N-bis(2-hydroxyethyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide (CID 161415886) is 2-[2-acetyloxyethyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylamino]ethyl acetate;N,N-bis(2-hydroxyethyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide.

What is the SMILES notation for 2-[2-acetyloxyethyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylamino]ethyl acetate;N,N-bis(2-hydroxyethyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide?

The canonical SMILES for 2-[2-acetyloxyethyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylamino]ethyl acetate;N,N-bis(2-hydroxyethyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide is CCCOc1ccc(S(=O)(=O)N(CCO)CCO)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1.CCCOc1ccc(S(=O)(=O)N(CCOC(C)=O)CCOC(C)=O)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1.

What is the InChIKey of 2-[2-acetyloxyethyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylamino]ethyl acetate;N,N-bis(2-hydroxyethyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide?

The InChIKey is VWBSHTXFPFGDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O8S.C22H31N5O6S/c1-6-8-21-23-24(30(5)29-21)26(34)28-25(27-23)20-16-19(9-10-22(20)39-13-7-2)40(35,36)31(11-14-37-17(3)32)12-15-38-18(4)33;1-4-6-17-19-20(26(3)25-17)22(30)24-21(23-19)16-14-15(7-8-18(16)33-13-5-2)34(31,32)27(9-11-28)10-12-29/h9-10,16H,6-8,11-15H2,1-5H3,(H,27,28,34);7-8,14,28-29H,4-6,9-13H2,1-3H3,(H,23,24,30).

What are the key properties of 2-[2-acetyloxyethyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylamino]ethyl acetate;N,N-bis(2-hydroxyethyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide?

2-[2-acetyloxyethyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylamino]ethyl acetate;N,N-bis(2-hydroxyethyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide has a molecular weight of 1071.25 g/mol, XLogP of 3.22, 26 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-acetyloxyethyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylamino]ethyl acetate;N,N-bis(2-hydroxyethyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide is sourced from PubChem (CID 161415886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).