2-acetamido-N-[[4-[[[5-(2-chlorophenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]benzamide

C30H27ClN6O2 — CID 70877169

About 2-acetamido-N-[[4-[[[5-(2-chlorophenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]benzamide

2-acetamido-N-[[4-[[[5-(2-chlorophenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]benzamide (PubChem CID 70877169) has the molecular formula C30H27ClN6O2 and a molecular weight of 539.04 g/mol. Its IUPAC name is 2-acetamido-N-[[4-[[[5-(2-chlorophenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: 2-acetamido-N-[[4-[[[5-(2-chlorophenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]benzamide
• PubChem CID: 70877169
• Molecular Formula: C30H27ClN6O2
• Molecular Weight: 539.04 g/mol
• Exact Mass: 538.19
• IUPAC Name: 2-acetamido-N-[[4-[[[5-(2-chlorophenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]benzamide
• SMILES: CC(=O)Nc1ccccc1C(=O)NCc1ccc(CNc2cc(-c3ccccc3Cl)nc3c(C)cnn23)cc1
• InChI: InChI=1S/C30H27ClN6O2/c1-19-16-34-37-28(15-27(36-29(19)37)23-7-3-5-9-25(23)31)32-17-21-11-13-22(14-12-21)18-33-30(39)24-8-4-6-10-26(24)35-20(2)38/h3-16,32H,17-18H2,1-2H3,(H,33,39)(H,35,38)
• InChIKey: FCUULKSRDBJAJX-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 100.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.04
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[[4-[[[5-(2-chlorophenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]benzamide?

The IUPAC name of 2-acetamido-N-[[4-[[[5-(2-chlorophenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]benzamide (CID 70877169) is 2-acetamido-N-[[4-[[[5-(2-chlorophenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]benzamide.

What is the SMILES notation for 2-acetamido-N-[[4-[[[5-(2-chlorophenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]benzamide?

The canonical SMILES for 2-acetamido-N-[[4-[[[5-(2-chlorophenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]benzamide is CC(=O)Nc1ccccc1C(=O)NCc1ccc(CNc2cc(-c3ccccc3Cl)nc3c(C)cnn23)cc1.

What is the InChIKey of 2-acetamido-N-[[4-[[[5-(2-chlorophenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]benzamide?

The InChIKey is FCUULKSRDBJAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN6O2/c1-19-16-34-37-28(15-27(36-29(19)37)23-7-3-5-9-25(23)31)32-17-21-11-13-22(14-12-21)18-33-30(39)24-8-4-6-10-26(24)35-20(2)38/h3-16,32H,17-18H2,1-2H3,(H,33,39)(H,35,38).

What are the key properties of 2-acetamido-N-[[4-[[[5-(2-chlorophenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]benzamide?

2-acetamido-N-[[4-[[[5-(2-chlorophenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]benzamide has a molecular weight of 539.04 g/mol, XLogP of 5.86, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetamido-N-[[4-[[[5-(2-chlorophenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]benzamide is sourced from PubChem (CID 70877169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).