N-[3-[2-amino-7-[5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2-[2-[1-amino-2-(3-methylphenoxy)ethoxy]ethoxy]acetamide

C27H34N6O7 — CID 137233026

About N-[3-[2-amino-7-[5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2-[2-[1-amino-2-(3-methylphenoxy)ethoxy]ethoxy]acetamide

N-[3-[2-amino-7-[5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2-[2-[1-amino-2-(3-methylphenoxy)ethoxy]ethoxy]acetamide (PubChem CID 137233026) has the molecular formula C27H34N6O7 and a molecular weight of 554.60 g/mol. Its IUPAC name is N-[3-[2-amino-7-[5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2-[2-[1-amino-2-(3-methylphenoxy)ethoxy]ethoxy]acetamide.

Molecular Properties

• Compound Name: N-[3-[2-amino-7-[5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2-[2-[1-amino-2-(3-methylphenoxy)ethoxy]ethoxy]acetamide
• PubChem CID: 137233026
• Molecular Formula: C27H34N6O7
• Molecular Weight: 554.60 g/mol
• Exact Mass: 554.25
• IUPAC Name: N-[3-[2-amino-7-[5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2-[2-[1-amino-2-(3-methylphenoxy)ethoxy]ethoxy]acetamide
• SMILES: Cc1cccc(OCC(N)OCCOCC(=O)NCC#Cc2cn(C3CCC(CO)O3)c3nc(N)[nH]c(=O)c23)c1
• InChI: InChI=1S/C27H34N6O7/c1-17-4-2-6-19(12-17)39-15-21(28)38-11-10-37-16-22(35)30-9-3-5-18-13-33(23-8-7-20(14-34)40-23)25-24(18)26(36)32-27(29)31-25/h2,4,6,12-13,20-21,23,34H,7-11,14-16,28H2,1H3,(H,30,35)(H3,29,31,32,36)
• InChIKey: UCTQZZHKDYQHHF-UHFFFAOYSA-N
• XLogP: 0.15
• TPSA: 188.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.60
LogP ≤ 5	0.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-amino-7-[5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2-[2-[1-amino-2-(3-methylphenoxy)ethoxy]ethoxy]acetamide?

The IUPAC name of N-[3-[2-amino-7-[5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2-[2-[1-amino-2-(3-methylphenoxy)ethoxy]ethoxy]acetamide (CID 137233026) is N-[3-[2-amino-7-[5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2-[2-[1-amino-2-(3-methylphenoxy)ethoxy]ethoxy]acetamide.

What is the SMILES notation for N-[3-[2-amino-7-[5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2-[2-[1-amino-2-(3-methylphenoxy)ethoxy]ethoxy]acetamide?

The canonical SMILES for N-[3-[2-amino-7-[5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2-[2-[1-amino-2-(3-methylphenoxy)ethoxy]ethoxy]acetamide is Cc1cccc(OCC(N)OCCOCC(=O)NCC#Cc2cn(C3CCC(CO)O3)c3nc(N)[nH]c(=O)c23)c1.

What is the InChIKey of N-[3-[2-amino-7-[5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2-[2-[1-amino-2-(3-methylphenoxy)ethoxy]ethoxy]acetamide?

The InChIKey is UCTQZZHKDYQHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O7/c1-17-4-2-6-19(12-17)39-15-21(28)38-11-10-37-16-22(35)30-9-3-5-18-13-33(23-8-7-20(14-34)40-23)25-24(18)26(36)32-27(29)31-25/h2,4,6,12-13,20-21,23,34H,7-11,14-16,28H2,1H3,(H,30,35)(H3,29,31,32,36).

What are the key properties of N-[3-[2-amino-7-[5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2-[2-[1-amino-2-(3-methylphenoxy)ethoxy]ethoxy]acetamide?

N-[3-[2-amino-7-[5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2-[2-[1-amino-2-(3-methylphenoxy)ethoxy]ethoxy]acetamide has a molecular weight of 554.60 g/mol, XLogP of 0.15, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-amino-7-[5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2-[2-[1-amino-2-(3-methylphenoxy)ethoxy]ethoxy]acetamide is sourced from PubChem (CID 137233026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).