2-[[1-[3-[[[5-(2-hydroxyphenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]anilino]ethenylamino]methyl]phenol

C29H28N6O2 — CID 142870305

About 2-[[1-[3-[[[5-(2-hydroxyphenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]anilino]ethenylamino]methyl]phenol

2-[[1-[3-[[[5-(2-hydroxyphenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]anilino]ethenylamino]methyl]phenol (PubChem CID 142870305) has the molecular formula C29H28N6O2 and a molecular weight of 492.58 g/mol. Its IUPAC name is 2-[[1-[3-[[[5-(2-hydroxyphenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]anilino]ethenylamino]methyl]phenol.

Molecular Properties

• Compound Name: 2-[[1-[3-[[[5-(2-hydroxyphenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]anilino]ethenylamino]methyl]phenol
• PubChem CID: 142870305
• Molecular Formula: C29H28N6O2
• Molecular Weight: 492.58 g/mol
• Exact Mass: 492.23
• IUPAC Name: 2-[[1-[3-[[[5-(2-hydroxyphenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]anilino]ethenylamino]methyl]phenol
• SMILES: C=C(NCc1ccccc1O)Nc1cccc(CNc2cc(-c3ccccc3O)nc3c(C)cnn23)c1
• InChI: InChI=1S/C29H28N6O2/c1-19-16-32-35-28(15-25(34-29(19)35)24-11-4-6-13-27(24)37)31-17-21-8-7-10-23(14-21)33-20(2)30-18-22-9-3-5-12-26(22)36/h3-16,30-31,33,36-37H,2,17-18H2,1H3
• InChIKey: AORRVVWPKDTADD-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 106.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.58
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-[[[5-(2-hydroxyphenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]anilino]ethenylamino]methyl]phenol?

The IUPAC name of 2-[[1-[3-[[[5-(2-hydroxyphenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]anilino]ethenylamino]methyl]phenol (CID 142870305) is 2-[[1-[3-[[[5-(2-hydroxyphenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]anilino]ethenylamino]methyl]phenol.

What is the SMILES notation for 2-[[1-[3-[[[5-(2-hydroxyphenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]anilino]ethenylamino]methyl]phenol?

The canonical SMILES for 2-[[1-[3-[[[5-(2-hydroxyphenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]anilino]ethenylamino]methyl]phenol is C=C(NCc1ccccc1O)Nc1cccc(CNc2cc(-c3ccccc3O)nc3c(C)cnn23)c1.

What is the InChIKey of 2-[[1-[3-[[[5-(2-hydroxyphenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]anilino]ethenylamino]methyl]phenol?

The InChIKey is AORRVVWPKDTADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O2/c1-19-16-32-35-28(15-25(34-29(19)35)24-11-4-6-13-27(24)37)31-17-21-8-7-10-23(14-21)33-20(2)30-18-22-9-3-5-12-26(22)36/h3-16,30-31,33,36-37H,2,17-18H2,1H3.

What are the key properties of 2-[[1-[3-[[[5-(2-hydroxyphenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]anilino]ethenylamino]methyl]phenol?

2-[[1-[3-[[[5-(2-hydroxyphenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]anilino]ethenylamino]methyl]phenol has a molecular weight of 492.58 g/mol, XLogP of 5.40, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[3-[[[5-(2-hydroxyphenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]anilino]ethenylamino]methyl]phenol is sourced from PubChem (CID 142870305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).