5-[2-ethoxy-5-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;1-methyl-1,4-diazepane

C47H67ClN12O6S — CID 162041096

About 5-[2-ethoxy-5-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;1-methyl-1,4-diazepane

5-[2-ethoxy-5-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;1-methyl-1,4-diazepane (PubChem CID 162041096) has the molecular formula C47H67ClN12O6S and a molecular weight of 963.65 g/mol. Its IUPAC name is 5-[2-ethoxy-5-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;1-methyl-1,4-diazepane.

Molecular Properties

• Compound Name: 5-[2-ethoxy-5-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;1-methyl-1,4-diazepane
• PubChem CID: 162041096
• Molecular Formula: C47H67ClN12O6S
• Molecular Weight: 963.65 g/mol
• Exact Mass: 962.47
• IUPAC Name: 5-[2-ethoxy-5-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;1-methyl-1,4-diazepane
• SMILES: CCCc1nn(C)c2c(=O)[nH]c(-c3cc(CN4CCCN(C)CC4)ccc3OCC)nc12.CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)Cl)ccc3OCC)nc12.CN1CCCNCC1
• InChI: InChI=1S/C24H34N6O2.C17H19ClN4O4S.C6H14N2/c1-5-8-19-21-22(29(4)27-19)24(31)26-23(25-21)18-15-17(9-10-20(18)32-6-2)16-30-12-7-11-28(3)13-14-30;1-4-6-12-14-15(22(3)21-12)17(23)20-16(19-14)11-9-10(27(18,24)25)7-8-13(11)26-5-2;1-8-5-2-3-7-4-6-8/h9-10,15H,5-8,11-14,16H2,1-4H3,(H,25,26,31);7-9H,4-6H2,1-3H3,(H,19,20,23);7H,2-6H2,1H3
• InChIKey: YXHBZRAYLQRTRM-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 201.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	963.65
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 5-[2-ethoxy-5-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;1-methyl-1,4-diazepane?

The IUPAC name of 5-[2-ethoxy-5-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;1-methyl-1,4-diazepane (CID 162041096) is 5-[2-ethoxy-5-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;1-methyl-1,4-diazepane.

What is the SMILES notation for 5-[2-ethoxy-5-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;1-methyl-1,4-diazepane?

The canonical SMILES for 5-[2-ethoxy-5-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;1-methyl-1,4-diazepane is CCCc1nn(C)c2c(=O)[nH]c(-c3cc(CN4CCCN(C)CC4)ccc3OCC)nc12.CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)Cl)ccc3OCC)nc12.CN1CCCNCC1.

What is the InChIKey of 5-[2-ethoxy-5-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;1-methyl-1,4-diazepane?

The InChIKey is YXHBZRAYLQRTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O2.C17H19ClN4O4S.C6H14N2/c1-5-8-19-21-22(29(4)27-19)24(31)26-23(25-21)18-15-17(9-10-20(18)32-6-2)16-30-12-7-11-28(3)13-14-30;1-4-6-12-14-15(22(3)21-12)17(23)20-16(19-14)11-9-10(27(18,24)25)7-8-13(11)26-5-2;1-8-5-2-3-7-4-6-8/h9-10,15H,5-8,11-14,16H2,1-4H3,(H,25,26,31);7-9H,4-6H2,1-3H3,(H,19,20,23);7H,2-6H2,1H3.

What are the key properties of 5-[2-ethoxy-5-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;1-methyl-1,4-diazepane?

5-[2-ethoxy-5-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;1-methyl-1,4-diazepane has a molecular weight of 963.65 g/mol, XLogP of 5.33, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-ethoxy-5-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;1-methyl-1,4-diazepane is sourced from PubChem (CID 162041096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).