4-amino-7-benzyl-2-propoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-7-[(3-ethylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-(butylamino)-7-[(6-methyl-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;carbon dioxide

C53H64N14O7 — CID 157079186

About 4-amino-7-benzyl-2-propoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-7-[(3-ethylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-(butylamino)-7-[(6-methyl-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;carbon dioxide

4-amino-7-benzyl-2-propoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-7-[(3-ethylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-(butylamino)-7-[(6-methyl-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;carbon dioxide (PubChem CID 157079186) has the molecular formula C53H64N14O7 and a molecular weight of 1009.19 g/mol. Its IUPAC name is 4-amino-7-benzyl-2-propoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-7-[(3-ethylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-(butylamino)-7-[(6-methyl-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;carbon dioxide.

Molecular Properties

• Compound Name: 4-amino-7-benzyl-2-propoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-7-[(3-ethylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-(butylamino)-7-[(6-methyl-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;carbon dioxide
• PubChem CID: 157079186
• Molecular Formula: C53H64N14O7
• Molecular Weight: 1009.19 g/mol
• Exact Mass: 1008.51
• IUPAC Name: 4-amino-7-benzyl-2-propoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-7-[(3-ethylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-(butylamino)-7-[(6-methyl-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;carbon dioxide
• SMILES: CCCCNc1nc(N)c2c(n1)N(Cc1ccc(C)nc1)C(=O)C2.CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CC)c1)C(=O)C2.CCCOc1nc(N)c2c(n1)N(Cc1ccccc1)C(=O)C2.O=C=O
• InChI: InChI=1S/C19H24N4O2.C17H22N6O.C16H18N4O2.CO2/c1-3-5-9-25-19-21-17(20)15-11-16(24)23(18(15)22-19)12-14-8-6-7-13(4-2)10-14;1-3-4-7-19-17-21-15(18)13-8-14(24)23(16(13)22-17)10-12-6-5-11(2)20-9-12;1-2-8-22-16-18-14(17)12-9-13(21)20(15(12)19-16)10-11-6-4-3-5-7-11;2-1-3/h6-8,10H,3-5,9,11-12H2,1-2H3,(H2,20,21,22);5-6,9H,3-4,7-8,10H2,1-2H3,(H3,18,19,21,22);3-7H,2,8-10H2,1H3,(H2,17,18,19)
• InChIKey: ADIDYHFEYFEJPK-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 293.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1009.19
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-benzyl-2-propoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-7-[(3-ethylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-(butylamino)-7-[(6-methyl-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;carbon dioxide?

The IUPAC name of 4-amino-7-benzyl-2-propoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-7-[(3-ethylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-(butylamino)-7-[(6-methyl-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;carbon dioxide (CID 157079186) is 4-amino-7-benzyl-2-propoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-7-[(3-ethylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-(butylamino)-7-[(6-methyl-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;carbon dioxide.

What is the SMILES notation for 4-amino-7-benzyl-2-propoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-7-[(3-ethylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-(butylamino)-7-[(6-methyl-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;carbon dioxide?

The canonical SMILES for 4-amino-7-benzyl-2-propoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-7-[(3-ethylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-(butylamino)-7-[(6-methyl-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;carbon dioxide is CCCCNc1nc(N)c2c(n1)N(Cc1ccc(C)nc1)C(=O)C2.CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CC)c1)C(=O)C2.CCCOc1nc(N)c2c(n1)N(Cc1ccccc1)C(=O)C2.O=C=O.

What is the InChIKey of 4-amino-7-benzyl-2-propoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-7-[(3-ethylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-(butylamino)-7-[(6-methyl-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;carbon dioxide?

The InChIKey is ADIDYHFEYFEJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2.C17H22N6O.C16H18N4O2.CO2/c1-3-5-9-25-19-21-17(20)15-11-16(24)23(18(15)22-19)12-14-8-6-7-13(4-2)10-14;1-3-4-7-19-17-21-15(18)13-8-14(24)23(16(13)22-17)10-12-6-5-11(2)20-9-12;1-2-8-22-16-18-14(17)12-9-13(21)20(15(12)19-16)10-11-6-4-3-5-7-11;2-1-3/h6-8,10H,3-5,9,11-12H2,1-2H3,(H2,20,21,22);5-6,9H,3-4,7-8,10H2,1-2H3,(H3,18,19,21,22);3-7H,2,8-10H2,1H3,(H2,17,18,19);.

What are the key properties of 4-amino-7-benzyl-2-propoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-7-[(3-ethylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-(butylamino)-7-[(6-methyl-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;carbon dioxide?

4-amino-7-benzyl-2-propoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-7-[(3-ethylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-(butylamino)-7-[(6-methyl-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;carbon dioxide has a molecular weight of 1009.19 g/mol, XLogP of 6.31, 18 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-7-benzyl-2-propoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-7-[(3-ethylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-(butylamino)-7-[(6-methyl-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;carbon dioxide is sourced from PubChem (CID 157079186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).