2-[5-[4-[5-[2-(2-aminophenyl)acetyl]pyrimidin-2-yl]piperazin-1-yl]sulfonyl-2-ethoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;N-(2-aminophenyl)-4-[[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]methyl]benzamide;N-(2-aminophenyl)-2-[4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]piperidin-1-yl]pyrimidine-5-carboxamide

C97H108N26O15S3 — CID 157299644

About 2-[5-[4-[5-[2-(2-aminophenyl)acetyl]pyrimidin-2-yl]piperazin-1-yl]sulfonyl-2-ethoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;N-(2-aminophenyl)-4-[[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]methyl]benzamide;N-(2-aminophenyl)-2-[4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]piperidin-1-yl]pyrimidine-5-carboxamide

2-[5-[4-[5-[2-(2-aminophenyl)acetyl]pyrimidin-2-yl]piperazin-1-yl]sulfonyl-2-ethoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;N-(2-aminophenyl)-4-[[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]methyl]benzamide;N-(2-aminophenyl)-2-[4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]piperidin-1-yl]pyrimidine-5-carboxamide (PubChem CID 157299644) has the molecular formula C97H108N26O15S3 and a molecular weight of 1974.30 g/mol. Its IUPAC name is 2-[5-[4-[5-[2-(2-aminophenyl)acetyl]pyrimidin-2-yl]piperazin-1-yl]sulfonyl-2-ethoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;N-(2-aminophenyl)-4-[[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]methyl]benzamide;N-(2-aminophenyl)-2-[4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]piperidin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[5-[4-[5-[2-(2-aminophenyl)acetyl]pyrimidin-2-yl]piperazin-1-yl]sulfonyl-2-ethoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;N-(2-aminophenyl)-4-[[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]methyl]benzamide;N-(2-aminophenyl)-2-[4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]piperidin-1-yl]pyrimidine-5-carboxamide
• PubChem CID: 157299644
• Molecular Formula: C97H108N26O15S3
• Molecular Weight: 1974.30 g/mol
• Exact Mass: 1972.76
• IUPAC Name: 2-[5-[4-[5-[2-(2-aminophenyl)acetyl]pyrimidin-2-yl]piperazin-1-yl]sulfonyl-2-ethoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;N-(2-aminophenyl)-4-[[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]methyl]benzamide;N-(2-aminophenyl)-2-[4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]piperidin-1-yl]pyrimidine-5-carboxamide
• SMILES: CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(c5ncc(C(=O)Cc6ccccc6N)cn5)CC4)ccc3OCC)nn12.CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NC4CCN(c5ncc(C(=O)Nc6ccccc6N)cn5)CC4)ccc3OCC)nn12.CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCc4ccc(C(=O)Nc5ccccc5N)cc4)ccc3OCC)nn12
• InChI: InChI=1S/C33H38N10O5S.C33H37N9O5S.C31H33N7O5S/c1-4-8-28-37-20(3)29-32(45)39-30(40-43(28)29)24-17-23(11-12-27(24)48-5-2)49(46,47)41-22-13-15-42(16-14-22)33-35-18-21(19-36-33)31(44)38-26-10-7-6-9-25(26)34;1-4-8-29-37-21(3)30-32(44)38-31(39-42(29)30)25-18-24(11-12-28(25)47-5-2)48(45,46)41-15-13-40(14-16-41)33-35-19-23(20-36-33)27(43)17-22-9-6-7-10-26(22)34;1-4-8-27-34-19(3)28-31(40)36-29(37-38(27)28)23-17-22(15-16-26(23)43-5-2)44(41,42)33-18-20-11-13-21(14-12-20)30(39)35-25-10-7-6-9-24(25)32/h6-7,9-12,17-19,22,41H,4-5,8,13-16,34H2,1-3H3,(H,38,44)(H,39,40,45);6-7,9-12,18-20H,4-5,8,13-17,34H2,1-3H3,(H,38,39,44);6-7,9-17,33H,4-5,8,18,32H2,1-3H3,(H,35,39)(H,36,37,40)
• InChIKey: BBTFJAAAIYNALP-UHFFFAOYSA-N
• XLogP: 10.43
• TPSA: 557.93 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 33
• Rotatable Bonds: 33
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1974.30
LogP ≤ 5	10.43
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[5-[2-(2-aminophenyl)acetyl]pyrimidin-2-yl]piperazin-1-yl]sulfonyl-2-ethoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;N-(2-aminophenyl)-4-[[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]methyl]benzamide;N-(2-aminophenyl)-2-[4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]piperidin-1-yl]pyrimidine-5-carboxamide?

The IUPAC name of 2-[5-[4-[5-[2-(2-aminophenyl)acetyl]pyrimidin-2-yl]piperazin-1-yl]sulfonyl-2-ethoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;N-(2-aminophenyl)-4-[[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]methyl]benzamide;N-(2-aminophenyl)-2-[4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]piperidin-1-yl]pyrimidine-5-carboxamide (CID 157299644) is 2-[5-[4-[5-[2-(2-aminophenyl)acetyl]pyrimidin-2-yl]piperazin-1-yl]sulfonyl-2-ethoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;N-(2-aminophenyl)-4-[[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]methyl]benzamide;N-(2-aminophenyl)-2-[4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]piperidin-1-yl]pyrimidine-5-carboxamide.

What is the SMILES notation for 2-[5-[4-[5-[2-(2-aminophenyl)acetyl]pyrimidin-2-yl]piperazin-1-yl]sulfonyl-2-ethoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;N-(2-aminophenyl)-4-[[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]methyl]benzamide;N-(2-aminophenyl)-2-[4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]piperidin-1-yl]pyrimidine-5-carboxamide?

The canonical SMILES for 2-[5-[4-[5-[2-(2-aminophenyl)acetyl]pyrimidin-2-yl]piperazin-1-yl]sulfonyl-2-ethoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;N-(2-aminophenyl)-4-[[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]methyl]benzamide;N-(2-aminophenyl)-2-[4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]piperidin-1-yl]pyrimidine-5-carboxamide is CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(c5ncc(C(=O)Cc6ccccc6N)cn5)CC4)ccc3OCC)nn12.CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NC4CCN(c5ncc(C(=O)Nc6ccccc6N)cn5)CC4)ccc3OCC)nn12.CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCc4ccc(C(=O)Nc5ccccc5N)cc4)ccc3OCC)nn12.

What is the InChIKey of 2-[5-[4-[5-[2-(2-aminophenyl)acetyl]pyrimidin-2-yl]piperazin-1-yl]sulfonyl-2-ethoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;N-(2-aminophenyl)-4-[[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]methyl]benzamide;N-(2-aminophenyl)-2-[4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]piperidin-1-yl]pyrimidine-5-carboxamide?

The InChIKey is BBTFJAAAIYNALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N10O5S.C33H37N9O5S.C31H33N7O5S/c1-4-8-28-37-20(3)29-32(45)39-30(40-43(28)29)24-17-23(11-12-27(24)48-5-2)49(46,47)41-22-13-15-42(16-14-22)33-35-18-21(19-36-33)31(44)38-26-10-7-6-9-25(26)34;1-4-8-29-37-21(3)30-32(44)38-31(39-42(29)30)25-18-24(11-12-28(25)47-5-2)48(45,46)41-15-13-40(14-16-41)33-35-19-23(20-36-33)27(43)17-22-9-6-7-10-26(22)34;1-4-8-27-34-19(3)28-31(40)36-29(37-38(27)28)23-17-22(15-16-26(23)43-5-2)44(41,42)33-18-20-11-13-21(14-12-20)30(39)35-25-10-7-6-9-24(25)32/h6-7,9-12,17-19,22,41H,4-5,8,13-16,34H2,1-3H3,(H,38,44)(H,39,40,45);6-7,9-12,18-20H,4-5,8,13-17,34H2,1-3H3,(H,38,39,44);6-7,9-17,33H,4-5,8,18,32H2,1-3H3,(H,35,39)(H,36,37,40).

What are the key properties of 2-[5-[4-[5-[2-(2-aminophenyl)acetyl]pyrimidin-2-yl]piperazin-1-yl]sulfonyl-2-ethoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;N-(2-aminophenyl)-4-[[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]methyl]benzamide;N-(2-aminophenyl)-2-[4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]piperidin-1-yl]pyrimidine-5-carboxamide?

2-[5-[4-[5-[2-(2-aminophenyl)acetyl]pyrimidin-2-yl]piperazin-1-yl]sulfonyl-2-ethoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;N-(2-aminophenyl)-4-[[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]methyl]benzamide;N-(2-aminophenyl)-2-[4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]piperidin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 1974.30 g/mol, XLogP of 10.43, 33 rotatable bonds, 10 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-[5-[2-(2-aminophenyl)acetyl]pyrimidin-2-yl]piperazin-1-yl]sulfonyl-2-ethoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;N-(2-aminophenyl)-4-[[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]methyl]benzamide;N-(2-aminophenyl)-2-[4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]piperidin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 157299644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).