(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-(1,3-dimethylcyclohexyl)methanone;tert-butyl 4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-carboxylate;(1-methylcyclohexyl)-[2-(3-piperazin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone

C68H84BrN13O5 — CID 158619378

About (2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-(1,3-dimethylcyclohexyl)methanone;tert-butyl 4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-carboxylate;(1-methylcyclohexyl)-[2-(3-piperazin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone

(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-(1,3-dimethylcyclohexyl)methanone;tert-butyl 4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-carboxylate;(1-methylcyclohexyl)-[2-(3-piperazin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone (PubChem CID 158619378) has the molecular formula C68H84BrN13O5 and a molecular weight of 1243.41 g/mol. Its IUPAC name is (2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-(1,3-dimethylcyclohexyl)methanone;tert-butyl 4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-carboxylate;(1-methylcyclohexyl)-[2-(3-piperazin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone.

Molecular Properties

• Compound Name: (2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-(1,3-dimethylcyclohexyl)methanone;tert-butyl 4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-carboxylate;(1-methylcyclohexyl)-[2-(3-piperazin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone
• PubChem CID: 158619378
• Molecular Formula: C68H84BrN13O5
• Molecular Weight: 1243.41 g/mol
• Exact Mass: 1241.59
• IUPAC Name: (2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-(1,3-dimethylcyclohexyl)methanone;tert-butyl 4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-carboxylate;(1-methylcyclohexyl)-[2-(3-piperazin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone
• SMILES: CC(C)(C)OC(=O)N1CCN(c2cccc(-c3cnc4[nH]cc(C(=O)C5(C)CCCCC5)c4n3)c2)CC1.CC1(C(=O)c2c[nH]c3ncc(-c4cccc(N5CCNCC5)c4)nc23)CCCCC1.CC1CCCC(C)(C(=O)c2c[nH]c3ncc(Br)nc23)C1
• InChI: InChI=1S/C29H37N5O3.C24H29N5O.C15H18BrN3O/c1-28(2,3)37-27(36)34-15-13-33(14-16-34)21-10-8-9-20(17-21)23-19-31-26-24(32-23)22(18-30-26)25(35)29(4)11-6-5-7-12-29;1-24(8-3-2-4-9-24)22(30)19-15-26-23-21(19)28-20(16-27-23)17-6-5-7-18(14-17)29-12-10-25-11-13-29;1-9-4-3-5-15(2,6-9)13(20)10-7-17-14-12(10)19-11(16)8-18-14/h8-10,17-19H,5-7,11-16H2,1-4H3,(H,30,31);5-7,14-16,25H,2-4,8-13H2,1H3,(H,26,27);7-9H,3-6H2,1-2H3,(H,17,18)
• InChIKey: HXUOZXFTKZDRJM-UHFFFAOYSA-N
• XLogP: 14.14
• TPSA: 223.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1243.41
LogP ≤ 5	14.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-(1,3-dimethylcyclohexyl)methanone;tert-butyl 4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-carboxylate;(1-methylcyclohexyl)-[2-(3-piperazin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone?

The IUPAC name of (2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-(1,3-dimethylcyclohexyl)methanone;tert-butyl 4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-carboxylate;(1-methylcyclohexyl)-[2-(3-piperazin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone (CID 158619378) is (2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-(1,3-dimethylcyclohexyl)methanone;tert-butyl 4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-carboxylate;(1-methylcyclohexyl)-[2-(3-piperazin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone.

What is the SMILES notation for (2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-(1,3-dimethylcyclohexyl)methanone;tert-butyl 4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-carboxylate;(1-methylcyclohexyl)-[2-(3-piperazin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone?

The canonical SMILES for (2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-(1,3-dimethylcyclohexyl)methanone;tert-butyl 4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-carboxylate;(1-methylcyclohexyl)-[2-(3-piperazin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone is CC(C)(C)OC(=O)N1CCN(c2cccc(-c3cnc4[nH]cc(C(=O)C5(C)CCCCC5)c4n3)c2)CC1.CC1(C(=O)c2c[nH]c3ncc(-c4cccc(N5CCNCC5)c4)nc23)CCCCC1.CC1CCCC(C)(C(=O)c2c[nH]c3ncc(Br)nc23)C1.

What is the InChIKey of (2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-(1,3-dimethylcyclohexyl)methanone;tert-butyl 4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-carboxylate;(1-methylcyclohexyl)-[2-(3-piperazin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone?

The InChIKey is HXUOZXFTKZDRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O3.C24H29N5O.C15H18BrN3O/c1-28(2,3)37-27(36)34-15-13-33(14-16-34)21-10-8-9-20(17-21)23-19-31-26-24(32-23)22(18-30-26)25(35)29(4)11-6-5-7-12-29;1-24(8-3-2-4-9-24)22(30)19-15-26-23-21(19)28-20(16-27-23)17-6-5-7-18(14-17)29-12-10-25-11-13-29;1-9-4-3-5-15(2,6-9)13(20)10-7-17-14-12(10)19-11(16)8-18-14/h8-10,17-19H,5-7,11-16H2,1-4H3,(H,30,31);5-7,14-16,25H,2-4,8-13H2,1H3,(H,26,27);7-9H,3-6H2,1-2H3,(H,17,18).

What are the key properties of (2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-(1,3-dimethylcyclohexyl)methanone;tert-butyl 4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-carboxylate;(1-methylcyclohexyl)-[2-(3-piperazin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone?

(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-(1,3-dimethylcyclohexyl)methanone;tert-butyl 4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-carboxylate;(1-methylcyclohexyl)-[2-(3-piperazin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone has a molecular weight of 1243.41 g/mol, XLogP of 14.14, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-(1,3-dimethylcyclohexyl)methanone;tert-butyl 4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-carboxylate;(1-methylcyclohexyl)-[2-(3-piperazin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone is sourced from PubChem (CID 158619378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).