5-chloro-1-[2-chloro-7-[(4-methylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-6-yl]pyridin-2-one

C₂₈H₃₀Cl₂N₆O₂ — CID 118558857

About 5-chloro-1-[2-chloro-7-[(4-methylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-6-yl]pyridin-2-one

5-chloro-1-[2-chloro-7-[(4-methylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-6-yl]pyridin-2-one (PubChem CID 118558857) has the molecular formula C₂₈H₃₀Cl₂N₆O₂ and a molecular weight of 553.49 g/mol. Its IUPAC name is 5-chloro-1-[2-chloro-7-[(4-methylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-6-yl]pyridin-2-one.

Molecular Properties

• Compound Name: 5-chloro-1-[2-chloro-7-[(4-methylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-6-yl]pyridin-2-one
• PubChem CID: 118558857
• Molecular Formula: C₂₈H₃₀Cl₂N₆O₂
• Molecular Weight: 553.49 g/mol
• Exact Mass: 552.18
• IUPAC Name: 5-chloro-1-[2-chloro-7-[(4-methylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-6-yl]pyridin-2-one
• SMILES: CC1CCC(Cn2c(N3CCOCC3c3ccccc3)nc3nc(Cl)nc(-n4cc(Cl)ccc4=O)c32)CC1
• InChI: InChI=1S/C28H30Cl2N6O2/c1-18-7-9-19(10-8-18)15-36-24-25(31-27(30)33-26(24)35-16-21(29)11-12-23(35)37)32-28(36)34-13-14-38-17-22(34)20-5-3-2-4-6-20/h2-6,11-12,16,18-19,22H,7-10,13-15,17H2,1H3
• InChIKey: GVSPMKRRFCYCBC-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 78.07 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.49
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[2-chloro-7-[(4-methylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-6-yl]pyridin-2-one?

The IUPAC name of 5-chloro-1-[2-chloro-7-[(4-methylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-6-yl]pyridin-2-one (CID 118558857) is 5-chloro-1-[2-chloro-7-[(4-methylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-6-yl]pyridin-2-one.

What is the SMILES notation for 5-chloro-1-[2-chloro-7-[(4-methylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-6-yl]pyridin-2-one?

The canonical SMILES for 5-chloro-1-[2-chloro-7-[(4-methylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-6-yl]pyridin-2-one is CC1CCC(Cn2c(N3CCOCC3c3ccccc3)nc3nc(Cl)nc(-n4cc(Cl)ccc4=O)c32)CC1.

What is the InChIKey of 5-chloro-1-[2-chloro-7-[(4-methylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-6-yl]pyridin-2-one?

The InChIKey is GVSPMKRRFCYCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2N6O2/c1-18-7-9-19(10-8-18)15-36-24-25(31-27(30)33-26(24)35-16-21(29)11-12-23(35)37)32-28(36)34-13-14-38-17-22(34)20-5-3-2-4-6-20/h2-6,11-12,16,18-19,22H,7-10,13-15,17H2,1H3.

What are the key properties of 5-chloro-1-[2-chloro-7-[(4-methylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-6-yl]pyridin-2-one?

5-chloro-1-[2-chloro-7-[(4-methylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-6-yl]pyridin-2-one has a molecular weight of 553.49 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-1-[2-chloro-7-[(4-methylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-6-yl]pyridin-2-one is sourced from PubChem (CID 118558857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118558857 — identifiers, structure, computed properties (public domain)

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