2-amino-6-chloro-9-[(4-chloro-1-hydroxy-3,5-dimethyl-2H-pyridin-6-yl)methyl]-7-[2-(3-pyrrol-1-ylpropylamino)ethyl]purin-8-one

C22H28Cl2N8O2 — CID 24782352

About 2-amino-6-chloro-9-[(4-chloro-1-hydroxy-3,5-dimethyl-2H-pyridin-6-yl)methyl]-7-[2-(3-pyrrol-1-ylpropylamino)ethyl]purin-8-one

2-amino-6-chloro-9-[(4-chloro-1-hydroxy-3,5-dimethyl-2H-pyridin-6-yl)methyl]-7-[2-(3-pyrrol-1-ylpropylamino)ethyl]purin-8-one (PubChem CID 24782352) has the molecular formula C22H28Cl2N8O2 and a molecular weight of 507.43 g/mol. Its IUPAC name is 2-amino-6-chloro-9-[(4-chloro-1-hydroxy-3,5-dimethyl-2H-pyridin-6-yl)methyl]-7-[2-(3-pyrrol-1-ylpropylamino)ethyl]purin-8-one.

Molecular Properties

• Compound Name: 2-amino-6-chloro-9-[(4-chloro-1-hydroxy-3,5-dimethyl-2H-pyridin-6-yl)methyl]-7-[2-(3-pyrrol-1-ylpropylamino)ethyl]purin-8-one
• PubChem CID: 24782352
• Molecular Formula: C22H28Cl2N8O2
• Molecular Weight: 507.43 g/mol
• Exact Mass: 506.17
• IUPAC Name: 2-amino-6-chloro-9-[(4-chloro-1-hydroxy-3,5-dimethyl-2H-pyridin-6-yl)methyl]-7-[2-(3-pyrrol-1-ylpropylamino)ethyl]purin-8-one
• SMILES: CC1=C(Cl)C(C)=C(Cn2c(=O)n(CCNCCCn3cccc3)c3c(Cl)nc(N)nc32)N(O)C1
• InChI: InChI=1S/C22H28Cl2N8O2/c1-14-12-32(34)16(15(2)17(14)23)13-31-20-18(19(24)27-21(25)28-20)30(22(31)33)11-7-26-6-5-10-29-8-3-4-9-29/h3-4,8-9,26,34H,5-7,10-13H2,1-2H3,(H2,25,27,28)
• InChIKey: CMUQTAIWLDNKQL-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 119.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.43
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-chloro-9-[(4-chloro-1-hydroxy-3,5-dimethyl-2H-pyridin-6-yl)methyl]-7-[2-(3-pyrrol-1-ylpropylamino)ethyl]purin-8-one?

The IUPAC name of 2-amino-6-chloro-9-[(4-chloro-1-hydroxy-3,5-dimethyl-2H-pyridin-6-yl)methyl]-7-[2-(3-pyrrol-1-ylpropylamino)ethyl]purin-8-one (CID 24782352) is 2-amino-6-chloro-9-[(4-chloro-1-hydroxy-3,5-dimethyl-2H-pyridin-6-yl)methyl]-7-[2-(3-pyrrol-1-ylpropylamino)ethyl]purin-8-one.

What is the SMILES notation for 2-amino-6-chloro-9-[(4-chloro-1-hydroxy-3,5-dimethyl-2H-pyridin-6-yl)methyl]-7-[2-(3-pyrrol-1-ylpropylamino)ethyl]purin-8-one?

The canonical SMILES for 2-amino-6-chloro-9-[(4-chloro-1-hydroxy-3,5-dimethyl-2H-pyridin-6-yl)methyl]-7-[2-(3-pyrrol-1-ylpropylamino)ethyl]purin-8-one is CC1=C(Cl)C(C)=C(Cn2c(=O)n(CCNCCCn3cccc3)c3c(Cl)nc(N)nc32)N(O)C1.

What is the InChIKey of 2-amino-6-chloro-9-[(4-chloro-1-hydroxy-3,5-dimethyl-2H-pyridin-6-yl)methyl]-7-[2-(3-pyrrol-1-ylpropylamino)ethyl]purin-8-one?

The InChIKey is CMUQTAIWLDNKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28Cl2N8O2/c1-14-12-32(34)16(15(2)17(14)23)13-31-20-18(19(24)27-21(25)28-20)30(22(31)33)11-7-26-6-5-10-29-8-3-4-9-29/h3-4,8-9,26,34H,5-7,10-13H2,1-2H3,(H2,25,27,28).

What are the key properties of 2-amino-6-chloro-9-[(4-chloro-1-hydroxy-3,5-dimethyl-2H-pyridin-6-yl)methyl]-7-[2-(3-pyrrol-1-ylpropylamino)ethyl]purin-8-one?

2-amino-6-chloro-9-[(4-chloro-1-hydroxy-3,5-dimethyl-2H-pyridin-6-yl)methyl]-7-[2-(3-pyrrol-1-ylpropylamino)ethyl]purin-8-one has a molecular weight of 507.43 g/mol, XLogP of 2.80, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-chloro-9-[(4-chloro-1-hydroxy-3,5-dimethyl-2H-pyridin-6-yl)methyl]-7-[2-(3-pyrrol-1-ylpropylamino)ethyl]purin-8-one is sourced from PubChem (CID 24782352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).