[4-(4-bromophenyl)-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbonyl]piperidin-1-yl] 2,2-dimethylpropanoate

C27H33BrN6O3 — CID 174765439

About [4-(4-bromophenyl)-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbonyl]piperidin-1-yl] 2,2-dimethylpropanoate

[4-(4-bromophenyl)-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbonyl]piperidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174765439) has the molecular formula C27H33BrN6O3 and a molecular weight of 569.50 g/mol. Its IUPAC name is [4-(4-bromophenyl)-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbonyl]piperidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4-(4-bromophenyl)-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbonyl]piperidin-1-yl] 2,2-dimethylpropanoate
• PubChem CID: 174765439
• Molecular Formula: C27H33BrN6O3
• Molecular Weight: 569.50 g/mol
• Exact Mass: 568.18
• IUPAC Name: [4-(4-bromophenyl)-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbonyl]piperidin-1-yl] 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)ON1CCC(C(=O)N2CCN(c3ncnc4[nH]ccc34)CC2)(c2ccc(Br)cc2)CC1
• InChI: InChI=1S/C27H33BrN6O3/c1-26(2,3)25(36)37-34-12-9-27(10-13-34,19-4-6-20(28)7-5-19)24(35)33-16-14-32(15-17-33)23-21-8-11-29-22(21)30-18-31-23/h4-8,11,18H,9-10,12-17H2,1-3H3,(H,29,30,31)
• InChIKey: NTUKDAWRTZHMIC-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 94.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.50
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [4-(4-bromophenyl)-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbonyl]piperidin-1-yl] 2,2-dimethylpropanoate (CID 174765439) is [4-(4-bromophenyl)-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbonyl]piperidin-1-yl] 2,2-dimethylpropanoate.

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

The canonical SMILES for [4-(4-bromophenyl)-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbonyl]piperidin-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ON1CCC(C(=O)N2CCN(c3ncnc4[nH]ccc34)CC2)(c2ccc(Br)cc2)CC1.

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

The InChIKey is NTUKDAWRTZHMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33BrN6O3/c1-26(2,3)25(36)37-34-12-9-27(10-13-34,19-4-6-20(28)7-5-19)24(35)33-16-14-32(15-17-33)23-21-8-11-29-22(21)30-18-31-23/h4-8,11,18H,9-10,12-17H2,1-3H3,(H,29,30,31).

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

[4-(4-bromophenyl)-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbonyl]piperidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 569.50 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-bromophenyl)-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbonyl]piperidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174765439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).