N-(furan-2-ylmethyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-(2-morpholin-4-ylethyl)-4-propoxybenzenesulfonamide

C29H38N6O6S — CID 135771974

About N-(furan-2-ylmethyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-(2-morpholin-4-ylethyl)-4-propoxybenzenesulfonamide

N-(furan-2-ylmethyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-(2-morpholin-4-ylethyl)-4-propoxybenzenesulfonamide (PubChem CID 135771974) has the molecular formula C29H38N6O6S and a molecular weight of 598.73 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-(2-morpholin-4-ylethyl)-4-propoxybenzenesulfonamide.

Molecular Properties

• Compound Name: N-(furan-2-ylmethyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-(2-morpholin-4-ylethyl)-4-propoxybenzenesulfonamide
• PubChem CID: 135771974
• Molecular Formula: C29H38N6O6S
• Molecular Weight: 598.73 g/mol
• Exact Mass: 598.26
• IUPAC Name: N-(furan-2-ylmethyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-(2-morpholin-4-ylethyl)-4-propoxybenzenesulfonamide
• SMILES: CCCOc1ccc(S(=O)(=O)N(CCN2CCOCC2)Cc2ccco2)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1
• InChI: InChI=1S/C29H38N6O6S/c1-4-7-24-26-27(33(3)32-24)29(36)31-28(30-26)23-19-22(9-10-25(23)41-15-5-2)42(37,38)35(20-21-8-6-16-40-21)12-11-34-13-17-39-18-14-34/h6,8-10,16,19H,4-5,7,11-15,17-18,20H2,1-3H3,(H,30,31,36)
• InChIKey: ZNHFCXAANCVAIT-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 135.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.73
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-(2-morpholin-4-ylethyl)-4-propoxybenzenesulfonamide?

The IUPAC name of N-(furan-2-ylmethyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-(2-morpholin-4-ylethyl)-4-propoxybenzenesulfonamide (CID 135771974) is N-(furan-2-ylmethyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-(2-morpholin-4-ylethyl)-4-propoxybenzenesulfonamide.

What is the SMILES notation for N-(furan-2-ylmethyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-(2-morpholin-4-ylethyl)-4-propoxybenzenesulfonamide?

The canonical SMILES for N-(furan-2-ylmethyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-(2-morpholin-4-ylethyl)-4-propoxybenzenesulfonamide is CCCOc1ccc(S(=O)(=O)N(CCN2CCOCC2)Cc2ccco2)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1.

What is the InChIKey of N-(furan-2-ylmethyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-(2-morpholin-4-ylethyl)-4-propoxybenzenesulfonamide?

The InChIKey is ZNHFCXAANCVAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O6S/c1-4-7-24-26-27(33(3)32-24)29(36)31-28(30-26)23-19-22(9-10-25(23)41-15-5-2)42(37,38)35(20-21-8-6-16-40-21)12-11-34-13-17-39-18-14-34/h6,8-10,16,19H,4-5,7,11-15,17-18,20H2,1-3H3,(H,30,31,36).

What are the key properties of N-(furan-2-ylmethyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-(2-morpholin-4-ylethyl)-4-propoxybenzenesulfonamide?

N-(furan-2-ylmethyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-(2-morpholin-4-ylethyl)-4-propoxybenzenesulfonamide has a molecular weight of 598.73 g/mol, XLogP of 3.18, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(furan-2-ylmethyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-(2-morpholin-4-ylethyl)-4-propoxybenzenesulfonamide is sourced from PubChem (CID 135771974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).