(2S)-N-(3-bromophenyl)-N'-(4-methoxyphenyl)sulfonyl-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide

C26H28BrN7O3S — CID 68746460

About (2S)-N-(3-bromophenyl)-N'-(4-methoxyphenyl)sulfonyl-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide

(2S)-N-(3-bromophenyl)-N'-(4-methoxyphenyl)sulfonyl-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide (PubChem CID 68746460) has the molecular formula C26H28BrN7O3S and a molecular weight of 598.53 g/mol. Its IUPAC name is (2S)-N-(3-bromophenyl)-N'-(4-methoxyphenyl)sulfonyl-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide.

Molecular Properties

• Compound Name: (2S)-N-(3-bromophenyl)-N'-(4-methoxyphenyl)sulfonyl-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide
• PubChem CID: 68746460
• Molecular Formula: C26H28BrN7O3S
• Molecular Weight: 598.53 g/mol
• Exact Mass: 597.12
• IUPAC Name: (2S)-N-(3-bromophenyl)-N'-(4-methoxyphenyl)sulfonyl-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide
• SMILES: COc1ccc(S(=O)(=O)N=C(Nc2cccc(Br)c2)N2CCN(c3ncnc4[nH]cc(C)c34)C[C@@H]2C)cc1
• InChI: InChI=1S/C26H28BrN7O3S/c1-17-14-28-24-23(17)25(30-16-29-24)33-11-12-34(18(2)15-33)26(31-20-6-4-5-19(27)13-20)32-38(35,36)22-9-7-21(37-3)8-10-22/h4-10,13-14,16,18H,11-12,15H2,1-3H3,(H,31,32)(H,28,29,30)/t18-/m0/s1
• InChIKey: PRPICDIYWOAFNA-SFHVURJKSA-N
• XLogP: 4.40
• TPSA: 115.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.53
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-bromophenyl)-N'-(4-methoxyphenyl)sulfonyl-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide?

The IUPAC name of (2S)-N-(3-bromophenyl)-N'-(4-methoxyphenyl)sulfonyl-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide (CID 68746460) is (2S)-N-(3-bromophenyl)-N'-(4-methoxyphenyl)sulfonyl-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide.

What is the SMILES notation for (2S)-N-(3-bromophenyl)-N'-(4-methoxyphenyl)sulfonyl-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide?

The canonical SMILES for (2S)-N-(3-bromophenyl)-N'-(4-methoxyphenyl)sulfonyl-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide is COc1ccc(S(=O)(=O)N=C(Nc2cccc(Br)c2)N2CCN(c3ncnc4[nH]cc(C)c34)C[C@@H]2C)cc1.

What is the InChIKey of (2S)-N-(3-bromophenyl)-N'-(4-methoxyphenyl)sulfonyl-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide?

The InChIKey is PRPICDIYWOAFNA-SFHVURJKSA-N. The full InChI is InChI=1S/C26H28BrN7O3S/c1-17-14-28-24-23(17)25(30-16-29-24)33-11-12-34(18(2)15-33)26(31-20-6-4-5-19(27)13-20)32-38(35,36)22-9-7-21(37-3)8-10-22/h4-10,13-14,16,18H,11-12,15H2,1-3H3,(H,31,32)(H,28,29,30)/t18-/m0/s1.

What are the key properties of (2S)-N-(3-bromophenyl)-N'-(4-methoxyphenyl)sulfonyl-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide?

(2S)-N-(3-bromophenyl)-N'-(4-methoxyphenyl)sulfonyl-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide has a molecular weight of 598.53 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(3-bromophenyl)-N'-(4-methoxyphenyl)sulfonyl-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 68746460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).