2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;5-[2-ethoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one

C46H64N12O6S — CID 136601436

About 2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;5-[2-ethoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one

2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;5-[2-ethoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 136601436) has the molecular formula C46H64N12O6S and a molecular weight of 913.16 g/mol. Its IUPAC name is 2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;5-[2-ethoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;5-[2-ethoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 136601436
• Molecular Formula: C46H64N12O6S
• Molecular Weight: 913.16 g/mol
• Exact Mass: 912.48
• IUPAC Name: 2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;5-[2-ethoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
• SMILES: CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)nn12.CCCc1nn(C)c2c(=O)[nH]c(-c3cc(CN4CCN(C)CC4)ccc3OCC)nc12
• InChI: InChI=1S/C23H32N6O4S.C23H32N6O2/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28;1-5-7-18-20-21(28(4)26-18)23(30)25-22(24-20)17-14-16(8-9-19(17)31-6-2)15-29-12-10-27(3)11-13-29/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30);8-9,14H,5-7,10-13,15H2,1-4H3,(H,24,25,30)
• InChIKey: YRABDARHKATQKY-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 192.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.16
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;5-[2-ethoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;5-[2-ethoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 136601436) is 2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;5-[2-ethoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;5-[2-ethoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for 2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;5-[2-ethoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)nn12.CCCc1nn(C)c2c(=O)[nH]c(-c3cc(CN4CCN(C)CC4)ccc3OCC)nc12.

What is the InChIKey of 2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;5-[2-ethoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?

The InChIKey is YRABDARHKATQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O4S.C23H32N6O2/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28;1-5-7-18-20-21(28(4)26-18)23(30)25-22(24-20)17-14-16(8-9-19(17)31-6-2)15-29-12-10-27(3)11-13-29/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30);8-9,14H,5-7,10-13,15H2,1-4H3,(H,24,25,30).

What are the key properties of 2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;5-[2-ethoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?

2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;5-[2-ethoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 913.16 g/mol, XLogP of 4.49, 15 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;5-[2-ethoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 136601436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).