[4-(4-bromophenyl)piperidin-4-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone

C₂₂H₂₅BrN₆O — CID 141404259

About [4-(4-bromophenyl)piperidin-4-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone

[4-(4-bromophenyl)piperidin-4-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 141404259) has the molecular formula C₂₂H₂₅BrN₆O and a molecular weight of 469.39 g/mol. Its IUPAC name is [4-(4-bromophenyl)piperidin-4-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-(4-bromophenyl)piperidin-4-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
• PubChem CID: 141404259
• Molecular Formula: C₂₂H₂₅BrN₆O
• Molecular Weight: 469.39 g/mol
• Exact Mass: 468.13
• IUPAC Name: [4-(4-bromophenyl)piperidin-4-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
• SMILES: O=C(N1CCN(c2ncnc3[nH]ccc23)CC1)C1(c2ccc(Br)cc2)CCNCC1
• InChI: InChI=1S/C22H25BrN6O/c23-17-3-1-16(2-4-17)22(6-9-24-10-7-22)21(30)29-13-11-28(12-14-29)20-18-5-8-25-19(18)26-15-27-20/h1-5,8,15,24H,6-7,9-14H2,(H,25,26,27)
• InChIKey: BZOICKIWNCYJCN-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 77.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.39
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-(4-bromophenyl)piperidin-4-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone?

The IUPAC name of [4-(4-bromophenyl)piperidin-4-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone (CID 141404259) is [4-(4-bromophenyl)piperidin-4-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone.

What is the SMILES notation for [4-(4-bromophenyl)piperidin-4-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone?

The canonical SMILES for [4-(4-bromophenyl)piperidin-4-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone is O=C(N1CCN(c2ncnc3[nH]ccc23)CC1)C1(c2ccc(Br)cc2)CCNCC1.

What is the InChIKey of [4-(4-bromophenyl)piperidin-4-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone?

The InChIKey is BZOICKIWNCYJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN6O/c23-17-3-1-16(2-4-17)22(6-9-24-10-7-22)21(30)29-13-11-28(12-14-29)20-18-5-8-25-19(18)26-15-27-20/h1-5,8,15,24H,6-7,9-14H2,(H,25,26,27).

What are the key properties of [4-(4-bromophenyl)piperidin-4-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone?

[4-(4-bromophenyl)piperidin-4-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 469.39 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-bromophenyl)piperidin-4-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 141404259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 141404259 — identifiers, structure, computed properties (public domain)

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