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

C67H82BrN13O5 — CID 157053260

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

(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-(1-methylcyclohexyl)methanone;tert-butyl 4-[4-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-carboxylate;(1-methylcyclohexyl)-[2-(4-piperazin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone (PubChem CID 157053260) has the molecular formula C67H82BrN13O5 and a molecular weight of 1229.38 g/mol. Its IUPAC name is (2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-(1-methylcyclohexyl)methanone;tert-butyl 4-[4-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-carboxylate;(1-methylcyclohexyl)-[2-(4-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-methylcyclohexyl)methanone;tert-butyl 4-[4-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-carboxylate;(1-methylcyclohexyl)-[2-(4-piperazin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone
• PubChem CID: 157053260
• Molecular Formula: C67H82BrN13O5
• Molecular Weight: 1229.38 g/mol
• Exact Mass: 1227.57
• IUPAC Name: (2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-(1-methylcyclohexyl)methanone;tert-butyl 4-[4-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-carboxylate;(1-methylcyclohexyl)-[2-(4-piperazin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc(-c3cnc4[nH]cc(C(=O)C5(C)CCCCC5)c4n3)cc2)CC1.CC1(C(=O)c2c[nH]c3ncc(-c4ccc(N5CCNCC5)cc4)nc23)CCCCC1.CC1(C(=O)c2c[nH]c3ncc(Br)nc23)CCCCC1
• InChI: InChI=1S/C29H37N5O3.C24H29N5O.C14H16BrN3O/c1-28(2,3)37-27(36)34-16-14-33(15-17-34)21-10-8-20(9-11-21)23-19-31-26-24(32-23)22(18-30-26)25(35)29(4)12-6-5-7-13-29;1-24(9-3-2-4-10-24)22(30)19-15-26-23-21(19)28-20(16-27-23)17-5-7-18(8-6-17)29-13-11-25-12-14-29;1-14(5-3-2-4-6-14)12(19)9-7-16-13-11(9)18-10(15)8-17-13/h8-11,18-19H,5-7,12-17H2,1-4H3,(H,30,31);5-8,15-16,25H,2-4,9-14H2,1H3,(H,26,27);7-8H,2-6H2,1H3,(H,16,17)
• InChIKey: AALMTRFUNVNSRU-UHFFFAOYSA-N
• XLogP: 13.90
• TPSA: 223.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1229.38
LogP ≤ 5	13.90
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-methylcyclohexyl)methanone;tert-butyl 4-[4-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-carboxylate;(1-methylcyclohexyl)-[2-(4-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-methylcyclohexyl)methanone;tert-butyl 4-[4-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-carboxylate;(1-methylcyclohexyl)-[2-(4-piperazin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone (CID 157053260) is (2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-(1-methylcyclohexyl)methanone;tert-butyl 4-[4-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-carboxylate;(1-methylcyclohexyl)-[2-(4-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-methylcyclohexyl)methanone;tert-butyl 4-[4-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-carboxylate;(1-methylcyclohexyl)-[2-(4-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-methylcyclohexyl)methanone;tert-butyl 4-[4-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-carboxylate;(1-methylcyclohexyl)-[2-(4-piperazin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone is CC(C)(C)OC(=O)N1CCN(c2ccc(-c3cnc4[nH]cc(C(=O)C5(C)CCCCC5)c4n3)cc2)CC1.CC1(C(=O)c2c[nH]c3ncc(-c4ccc(N5CCNCC5)cc4)nc23)CCCCC1.CC1(C(=O)c2c[nH]c3ncc(Br)nc23)CCCCC1.

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

The InChIKey is AALMTRFUNVNSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O3.C24H29N5O.C14H16BrN3O/c1-28(2,3)37-27(36)34-16-14-33(15-17-34)21-10-8-20(9-11-21)23-19-31-26-24(32-23)22(18-30-26)25(35)29(4)12-6-5-7-13-29;1-24(9-3-2-4-10-24)22(30)19-15-26-23-21(19)28-20(16-27-23)17-5-7-18(8-6-17)29-13-11-25-12-14-29;1-14(5-3-2-4-6-14)12(19)9-7-16-13-11(9)18-10(15)8-17-13/h8-11,18-19H,5-7,12-17H2,1-4H3,(H,30,31);5-8,15-16,25H,2-4,9-14H2,1H3,(H,26,27);7-8H,2-6H2,1H3,(H,16,17).

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

(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-(1-methylcyclohexyl)methanone;tert-butyl 4-[4-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-carboxylate;(1-methylcyclohexyl)-[2-(4-piperazin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone has a molecular weight of 1229.38 g/mol, XLogP of 13.90, 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-methylcyclohexyl)methanone;tert-butyl 4-[4-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-carboxylate;(1-methylcyclohexyl)-[2-(4-piperazin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone is sourced from PubChem (CID 157053260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).