[4-[6-(cyclopropylamino)-9-propan-2-ylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

C₂₃H₂₉N₇O — CID 117079597

About [4-[6-(cyclopropylamino)-9-propan-2-ylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

[4-[6-(cyclopropylamino)-9-propan-2-ylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 117079597) has the molecular formula C₂₃H₂₉N₇O and a molecular weight of 419.53 g/mol. Its IUPAC name is [4-[6-(cyclopropylamino)-9-propan-2-ylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[6-(cyclopropylamino)-9-propan-2-ylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
• PubChem CID: 117079597
• Molecular Formula: C₂₃H₂₉N₇O
• Molecular Weight: 419.53 g/mol
• Exact Mass: 419.24
• IUPAC Name: [4-[6-(cyclopropylamino)-9-propan-2-ylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
• SMILES: CC(C)n1cnc2c(NC3CC3)nc(-c3ccc(C(=O)N4CCN(C)CC4)cc3)nc21
• InChI: InChI=1S/C23H29N7O/c1-15(2)30-14-24-19-21(25-18-8-9-18)26-20(27-22(19)30)16-4-6-17(7-5-16)23(31)29-12-10-28(3)11-13-29/h4-7,14-15,18H,8-13H2,1-3H3,(H,25,26,27)
• InChIKey: SZHXJKQRNRDKDT-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 79.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.53
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[6-(cyclopropylamino)-9-propan-2-ylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?

The IUPAC name of [4-[6-(cyclopropylamino)-9-propan-2-ylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 117079597) is [4-[6-(cyclopropylamino)-9-propan-2-ylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.

What is the SMILES notation for [4-[6-(cyclopropylamino)-9-propan-2-ylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?

The canonical SMILES for [4-[6-(cyclopropylamino)-9-propan-2-ylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is CC(C)n1cnc2c(NC3CC3)nc(-c3ccc(C(=O)N4CCN(C)CC4)cc3)nc21.

What is the InChIKey of [4-[6-(cyclopropylamino)-9-propan-2-ylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?

The InChIKey is SZHXJKQRNRDKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O/c1-15(2)30-14-24-19-21(25-18-8-9-18)26-20(27-22(19)30)16-4-6-17(7-5-16)23(31)29-12-10-28(3)11-13-29/h4-7,14-15,18H,8-13H2,1-3H3,(H,25,26,27).

What are the key properties of [4-[6-(cyclopropylamino)-9-propan-2-ylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?

[4-[6-(cyclopropylamino)-9-propan-2-ylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 419.53 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-(cyclopropylamino)-9-propan-2-ylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 117079597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 117079597 — identifiers, structure, computed properties (public domain)

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