ethyl (E)-3-[2-amino-4-methyl-6-[1-(1-methyl-4-oxo-5-phenylpyrazolo[5,4-d]pyrimidin-6-yl)propylamino]pyrimidin-5-yl]prop-2-enoate

C25H28N8O3 — CID 76901750

About ethyl (E)-3-[2-amino-4-methyl-6-[1-(1-methyl-4-oxo-5-phenylpyrazolo[5,4-d]pyrimidin-6-yl)propylamino]pyrimidin-5-yl]prop-2-enoate

ethyl (E)-3-[2-amino-4-methyl-6-[1-(1-methyl-4-oxo-5-phenylpyrazolo[5,4-d]pyrimidin-6-yl)propylamino]pyrimidin-5-yl]prop-2-enoate (PubChem CID 76901750) has the molecular formula C25H28N8O3 and a molecular weight of 488.55 g/mol. Its IUPAC name is ethyl (E)-3-[2-amino-4-methyl-6-[1-(1-methyl-4-oxo-5-phenylpyrazolo[5,4-d]pyrimidin-6-yl)propylamino]pyrimidin-5-yl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-3-[2-amino-4-methyl-6-[1-(1-methyl-4-oxo-5-phenylpyrazolo[5,4-d]pyrimidin-6-yl)propylamino]pyrimidin-5-yl]prop-2-enoate
• PubChem CID: 76901750
• Molecular Formula: C25H28N8O3
• Molecular Weight: 488.55 g/mol
• Exact Mass: 488.23
• IUPAC Name: ethyl (E)-3-[2-amino-4-methyl-6-[1-(1-methyl-4-oxo-5-phenylpyrazolo[5,4-d]pyrimidin-6-yl)propylamino]pyrimidin-5-yl]prop-2-enoate
• SMILES: CCOC(=O)/C=C/c1c(C)nc(N)nc1NC(CC)c1nc2c(cnn2C)c(=O)n1-c1ccccc1
• InChI: InChI=1S/C25H28N8O3/c1-5-19(29-21-17(12-13-20(34)36-6-2)15(3)28-25(26)30-21)23-31-22-18(14-27-32(22)4)24(35)33(23)16-10-8-7-9-11-16/h7-14,19H,5-6H2,1-4H3,(H3,26,28,29,30)/b13-12+
• InChIKey: NEKOPQZLCAEWCA-OUKQBFOZSA-N
• XLogP: 2.94
• TPSA: 142.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.55
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-amino-4-methyl-6-[1-(1-methyl-4-oxo-5-phenylpyrazolo[5,4-d]pyrimidin-6-yl)propylamino]pyrimidin-5-yl]prop-2-enoate?

The IUPAC name of ethyl (E)-3-[2-amino-4-methyl-6-[1-(1-methyl-4-oxo-5-phenylpyrazolo[5,4-d]pyrimidin-6-yl)propylamino]pyrimidin-5-yl]prop-2-enoate (CID 76901750) is ethyl (E)-3-[2-amino-4-methyl-6-[1-(1-methyl-4-oxo-5-phenylpyrazolo[5,4-d]pyrimidin-6-yl)propylamino]pyrimidin-5-yl]prop-2-enoate.

What is the SMILES notation for ethyl (E)-3-[2-amino-4-methyl-6-[1-(1-methyl-4-oxo-5-phenylpyrazolo[5,4-d]pyrimidin-6-yl)propylamino]pyrimidin-5-yl]prop-2-enoate?

The canonical SMILES for ethyl (E)-3-[2-amino-4-methyl-6-[1-(1-methyl-4-oxo-5-phenylpyrazolo[5,4-d]pyrimidin-6-yl)propylamino]pyrimidin-5-yl]prop-2-enoate is CCOC(=O)/C=C/c1c(C)nc(N)nc1NC(CC)c1nc2c(cnn2C)c(=O)n1-c1ccccc1.

What is the InChIKey of ethyl (E)-3-[2-amino-4-methyl-6-[1-(1-methyl-4-oxo-5-phenylpyrazolo[5,4-d]pyrimidin-6-yl)propylamino]pyrimidin-5-yl]prop-2-enoate?

The InChIKey is NEKOPQZLCAEWCA-OUKQBFOZSA-N. The full InChI is InChI=1S/C25H28N8O3/c1-5-19(29-21-17(12-13-20(34)36-6-2)15(3)28-25(26)30-21)23-31-22-18(14-27-32(22)4)24(35)33(23)16-10-8-7-9-11-16/h7-14,19H,5-6H2,1-4H3,(H3,26,28,29,30)/b13-12+.

What are the key properties of ethyl (E)-3-[2-amino-4-methyl-6-[1-(1-methyl-4-oxo-5-phenylpyrazolo[5,4-d]pyrimidin-6-yl)propylamino]pyrimidin-5-yl]prop-2-enoate?

ethyl (E)-3-[2-amino-4-methyl-6-[1-(1-methyl-4-oxo-5-phenylpyrazolo[5,4-d]pyrimidin-6-yl)propylamino]pyrimidin-5-yl]prop-2-enoate has a molecular weight of 488.55 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-3-[2-amino-4-methyl-6-[1-(1-methyl-4-oxo-5-phenylpyrazolo[5,4-d]pyrimidin-6-yl)propylamino]pyrimidin-5-yl]prop-2-enoate is sourced from PubChem (CID 76901750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).