methyl 3-[4-[3-[2-amino-6-(2-hydroxy-3-methylocta-4,6-dien-2-yl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]propanoate

C27H31N7O3 — CID 123596166

About methyl 3-[4-[3-[2-amino-6-(2-hydroxy-3-methylocta-4,6-dien-2-yl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]propanoate

methyl 3-[4-[3-[2-amino-6-(2-hydroxy-3-methylocta-4,6-dien-2-yl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]propanoate (PubChem CID 123596166) has the molecular formula C27H31N7O3 and a molecular weight of 501.59 g/mol. Its IUPAC name is methyl 3-[4-[3-[2-amino-6-(2-hydroxy-3-methylocta-4,6-dien-2-yl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[4-[3-[2-amino-6-(2-hydroxy-3-methylocta-4,6-dien-2-yl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]propanoate
• PubChem CID: 123596166
• Molecular Formula: C27H31N7O3
• Molecular Weight: 501.59 g/mol
• Exact Mass: 501.25
• IUPAC Name: methyl 3-[4-[3-[2-amino-6-(2-hydroxy-3-methylocta-4,6-dien-2-yl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]propanoate
• SMILES: CC=CC=CC(C)C(C)(O)c1cc(-c2c[nH]c3ncc(-c4cnn(CCC(=O)OC)c4)cc23)nc(N)n1
• InChI: InChI=1S/C27H31N7O3/c1-5-6-7-8-17(2)27(3,36)23-12-22(32-26(28)33-23)21-15-30-25-20(21)11-18(13-29-25)19-14-31-34(16-19)10-9-24(35)37-4/h5-8,11-17,36H,9-10H2,1-4H3,(H,29,30)(H2,28,32,33)
• InChIKey: YKSGHUVCXORYRT-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 144.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.59
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[3-[2-amino-6-(2-hydroxy-3-methylocta-4,6-dien-2-yl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]propanoate?

The IUPAC name of methyl 3-[4-[3-[2-amino-6-(2-hydroxy-3-methylocta-4,6-dien-2-yl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]propanoate (CID 123596166) is methyl 3-[4-[3-[2-amino-6-(2-hydroxy-3-methylocta-4,6-dien-2-yl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]propanoate.

What is the SMILES notation for methyl 3-[4-[3-[2-amino-6-(2-hydroxy-3-methylocta-4,6-dien-2-yl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]propanoate?

The canonical SMILES for methyl 3-[4-[3-[2-amino-6-(2-hydroxy-3-methylocta-4,6-dien-2-yl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]propanoate is CC=CC=CC(C)C(C)(O)c1cc(-c2c[nH]c3ncc(-c4cnn(CCC(=O)OC)c4)cc23)nc(N)n1.

What is the InChIKey of methyl 3-[4-[3-[2-amino-6-(2-hydroxy-3-methylocta-4,6-dien-2-yl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]propanoate?

The InChIKey is YKSGHUVCXORYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O3/c1-5-6-7-8-17(2)27(3,36)23-12-22(32-26(28)33-23)21-15-30-25-20(21)11-18(13-29-25)19-14-31-34(16-19)10-9-24(35)37-4/h5-8,11-17,36H,9-10H2,1-4H3,(H,29,30)(H2,28,32,33).

What are the key properties of methyl 3-[4-[3-[2-amino-6-(2-hydroxy-3-methylocta-4,6-dien-2-yl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]propanoate?

methyl 3-[4-[3-[2-amino-6-(2-hydroxy-3-methylocta-4,6-dien-2-yl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]propanoate has a molecular weight of 501.59 g/mol, XLogP of 4.00, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[3-[2-amino-6-(2-hydroxy-3-methylocta-4,6-dien-2-yl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]propanoate is sourced from PubChem (CID 123596166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).