4-amino-2-butoxy-7-[(6-chloro-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-7-[[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

C38H48ClN11O6 — CID 158401493

About 4-amino-2-butoxy-7-[(6-chloro-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-7-[[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

4-amino-2-butoxy-7-[(6-chloro-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-7-[[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 158401493) has the molecular formula C38H48ClN11O6 and a molecular weight of 790.33 g/mol. Its IUPAC name is 4-amino-2-butoxy-7-[(6-chloro-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-7-[[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-amino-2-butoxy-7-[(6-chloro-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-7-[[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 158401493
• Molecular Formula: C38H48ClN11O6
• Molecular Weight: 790.33 g/mol
• Exact Mass: 789.35
• IUPAC Name: 4-amino-2-butoxy-7-[(6-chloro-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-7-[[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: CCCCOc1nc(N)c2c(n1)N(Cc1ccc(Cl)nc1)C(=O)C2.CCCCOc1nc(N)c2c(n1)N(Cc1ccc(OCCN3CCOCC3)nc1)C(=O)C2
• InChI: InChI=1S/C22H30N6O4.C16H18ClN5O2/c1-2-3-9-32-22-25-20(23)17-13-19(29)28(21(17)26-22)15-16-4-5-18(24-14-16)31-12-8-27-6-10-30-11-7-27;1-2-3-6-24-16-20-14(18)11-7-13(23)22(15(11)21-16)9-10-4-5-12(17)19-8-10/h4-5,14H,2-3,6-13,15H2,1H3,(H2,23,25,26);4-5,8H,2-3,6-7,9H2,1H3,(H2,18,20,21)
• InChIKey: GYDQTOKWLNIWLY-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 210.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.33
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-butoxy-7-[(6-chloro-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-7-[[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The IUPAC name of 4-amino-2-butoxy-7-[(6-chloro-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-7-[[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 158401493) is 4-amino-2-butoxy-7-[(6-chloro-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-7-[[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

What is the SMILES notation for 4-amino-2-butoxy-7-[(6-chloro-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-7-[[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The canonical SMILES for 4-amino-2-butoxy-7-[(6-chloro-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-7-[[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is CCCCOc1nc(N)c2c(n1)N(Cc1ccc(Cl)nc1)C(=O)C2.CCCCOc1nc(N)c2c(n1)N(Cc1ccc(OCCN3CCOCC3)nc1)C(=O)C2.

What is the InChIKey of 4-amino-2-butoxy-7-[(6-chloro-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-7-[[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The InChIKey is GYDQTOKWLNIWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O4.C16H18ClN5O2/c1-2-3-9-32-22-25-20(23)17-13-19(29)28(21(17)26-22)15-16-4-5-18(24-14-16)31-12-8-27-6-10-30-11-7-27;1-2-3-6-24-16-20-14(18)11-7-13(23)22(15(11)21-16)9-10-4-5-12(17)19-8-10/h4-5,14H,2-3,6-13,15H2,1H3,(H2,23,25,26);4-5,8H,2-3,6-7,9H2,1H3,(H2,18,20,21).

What are the key properties of 4-amino-2-butoxy-7-[(6-chloro-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-7-[[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?

4-amino-2-butoxy-7-[(6-chloro-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-7-[[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 790.33 g/mol, XLogP of 3.81, 16 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-butoxy-7-[(6-chloro-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-7-[[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 158401493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).