4-amino-2-butoxy-7-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-7-[[4-(chloromethyl)phenyl]methyl]-2-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one;[4-[(6-amino-8-methoxy-2-methylpurin-9-yl)methyl]phenyl]methanol

C52H61ClN14O6 — CID 158451875

About 4-amino-2-butoxy-7-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-7-[[4-(chloromethyl)phenyl]methyl]-2-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one;[4-[(6-amino-8-methoxy-2-methylpurin-9-yl)methyl]phenyl]methanol

4-amino-2-butoxy-7-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-7-[[4-(chloromethyl)phenyl]methyl]-2-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one;[4-[(6-amino-8-methoxy-2-methylpurin-9-yl)methyl]phenyl]methanol (PubChem CID 158451875) has the molecular formula C52H61ClN14O6 and a molecular weight of 1013.60 g/mol. Its IUPAC name is 4-amino-2-butoxy-7-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-7-[[4-(chloromethyl)phenyl]methyl]-2-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one;[4-[(6-amino-8-methoxy-2-methylpurin-9-yl)methyl]phenyl]methanol.

Molecular Properties

• Compound Name: 4-amino-2-butoxy-7-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-7-[[4-(chloromethyl)phenyl]methyl]-2-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one;[4-[(6-amino-8-methoxy-2-methylpurin-9-yl)methyl]phenyl]methanol
• PubChem CID: 158451875
• Molecular Formula: C52H61ClN14O6
• Molecular Weight: 1013.60 g/mol
• Exact Mass: 1012.46
• IUPAC Name: 4-amino-2-butoxy-7-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-7-[[4-(chloromethyl)phenyl]methyl]-2-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one;[4-[(6-amino-8-methoxy-2-methylpurin-9-yl)methyl]phenyl]methanol
• SMILES: CCCCOc1nc(N)c2c(n1)N(Cc1ccc(CN3CCOCC3)cc1)C(=O)C2.COc1nc2c(N)nc(C)nc2n1Cc1ccc(CO)cc1.Cc1nc(N)c2c(n1)N(Cc1ccc(CCl)cc1)C(=O)C2
• InChI: InChI=1S/C22H29N5O3.C15H15ClN4O.C15H17N5O2/c1-2-3-10-30-22-24-20(23)18-13-19(28)27(21(18)25-22)15-17-6-4-16(5-7-17)14-26-8-11-29-12-9-26;1-9-18-14(17)12-6-13(21)20(15(12)19-9)8-11-4-2-10(7-16)3-5-11;1-9-17-13(16)12-14(18-9)20(15(19-12)22-2)7-10-3-5-11(8-21)6-4-10/h4-7H,2-3,8-15H2,1H3,(H2,23,24,25);2-5H,6-8H2,1H3,(H2,17,18,19);3-6,21H,7-8H2,1-2H3,(H2,16,17,18)
• InChIKey: HECDDJWTYYITTA-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 265.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1013.60
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-butoxy-7-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-7-[[4-(chloromethyl)phenyl]methyl]-2-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one;[4-[(6-amino-8-methoxy-2-methylpurin-9-yl)methyl]phenyl]methanol?

The IUPAC name of 4-amino-2-butoxy-7-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-7-[[4-(chloromethyl)phenyl]methyl]-2-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one;[4-[(6-amino-8-methoxy-2-methylpurin-9-yl)methyl]phenyl]methanol (CID 158451875) is 4-amino-2-butoxy-7-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-7-[[4-(chloromethyl)phenyl]methyl]-2-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one;[4-[(6-amino-8-methoxy-2-methylpurin-9-yl)methyl]phenyl]methanol.

What is the SMILES notation for 4-amino-2-butoxy-7-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-7-[[4-(chloromethyl)phenyl]methyl]-2-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one;[4-[(6-amino-8-methoxy-2-methylpurin-9-yl)methyl]phenyl]methanol?

The canonical SMILES for 4-amino-2-butoxy-7-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-7-[[4-(chloromethyl)phenyl]methyl]-2-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one;[4-[(6-amino-8-methoxy-2-methylpurin-9-yl)methyl]phenyl]methanol is CCCCOc1nc(N)c2c(n1)N(Cc1ccc(CN3CCOCC3)cc1)C(=O)C2.COc1nc2c(N)nc(C)nc2n1Cc1ccc(CO)cc1.Cc1nc(N)c2c(n1)N(Cc1ccc(CCl)cc1)C(=O)C2.

What is the InChIKey of 4-amino-2-butoxy-7-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-7-[[4-(chloromethyl)phenyl]methyl]-2-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one;[4-[(6-amino-8-methoxy-2-methylpurin-9-yl)methyl]phenyl]methanol?

The InChIKey is HECDDJWTYYITTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3.C15H15ClN4O.C15H17N5O2/c1-2-3-10-30-22-24-20(23)18-13-19(28)27(21(18)25-22)15-17-6-4-16(5-7-17)14-26-8-11-29-12-9-26;1-9-18-14(17)12-6-13(21)20(15(12)19-9)8-11-4-2-10(7-16)3-5-11;1-9-17-13(16)12-14(18-9)20(15(19-12)22-2)7-10-3-5-11(8-21)6-4-10/h4-7H,2-3,8-15H2,1H3,(H2,23,24,25);2-5H,6-8H2,1H3,(H2,17,18,19);3-6,21H,7-8H2,1-2H3,(H2,16,17,18).

What are the key properties of 4-amino-2-butoxy-7-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-7-[[4-(chloromethyl)phenyl]methyl]-2-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one;[4-[(6-amino-8-methoxy-2-methylpurin-9-yl)methyl]phenyl]methanol?

4-amino-2-butoxy-7-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-7-[[4-(chloromethyl)phenyl]methyl]-2-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one;[4-[(6-amino-8-methoxy-2-methylpurin-9-yl)methyl]phenyl]methanol has a molecular weight of 1013.60 g/mol, XLogP of 5.62, 15 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-butoxy-7-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-7-[[4-(chloromethyl)phenyl]methyl]-2-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one;[4-[(6-amino-8-methoxy-2-methylpurin-9-yl)methyl]phenyl]methanol is sourced from PubChem (CID 158451875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).