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

C77H97N17O9S2 — CID 157333964

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

tert-butyl N-[4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]sulfonylcarbamate;4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-sulfonamide;(1-methylcyclohexyl)-[2-(3-piperazin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone (PubChem CID 157333964) has the molecular formula C77H97N17O9S2 and a molecular weight of 1468.87 g/mol. Its IUPAC name is tert-butyl N-[4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]sulfonylcarbamate;4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-sulfonamide;(1-methylcyclohexyl)-[2-(3-piperazin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone.

Molecular Properties

• Compound Name: tert-butyl N-[4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]sulfonylcarbamate;4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-sulfonamide;(1-methylcyclohexyl)-[2-(3-piperazin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone
• PubChem CID: 157333964
• Molecular Formula: C77H97N17O9S2
• Molecular Weight: 1468.87 g/mol
• Exact Mass: 1467.71
• IUPAC Name: tert-butyl N-[4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]sulfonylcarbamate;4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-sulfonamide;(1-methylcyclohexyl)-[2-(3-piperazin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone
• SMILES: CC(C)(C)OC(=O)NS(=O)(=O)N1CCN(c2cccc(-c3cnc4[nH]cc(C(=O)C5(C)CCCCC5)c4n3)c2)CC1.CC1(C(=O)c2c[nH]c3ncc(-c4cccc(N5CCN(S(N)(=O)=O)CC5)c4)nc23)CCCCC1.CC1(C(=O)c2c[nH]c3ncc(-c4cccc(N5CCNCC5)c4)nc23)CCCCC1
• InChI: InChI=1S/C29H38N6O5S.C24H30N6O3S.C24H29N5O/c1-28(2,3)40-27(37)33-41(38,39)35-15-13-34(14-16-35)21-10-8-9-20(17-21)23-19-31-26-24(32-23)22(18-30-26)25(36)29(4)11-6-5-7-12-29;1-24(8-3-2-4-9-24)22(31)19-15-26-23-21(19)28-20(16-27-23)17-6-5-7-18(14-17)29-10-12-30(13-11-29)34(25,32)33;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/h8-10,17-19H,5-7,11-16H2,1-4H3,(H,30,31)(H,33,37);5-7,14-16H,2-4,8-13H2,1H3,(H,26,27)(H2,25,32,33);5-7,14-16,25H,2-4,8-13H2,1H3,(H,26,27)
• InChIKey: BFPPGTYMPKVIRY-UHFFFAOYSA-N
• XLogP: 11.96
• TPSA: 336.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1468.87
LogP ≤ 5	11.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]sulfonylcarbamate;4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-sulfonamide;(1-methylcyclohexyl)-[2-(3-piperazin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone (CID 157333964) is tert-butyl N-[4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]sulfonylcarbamate;4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-sulfonamide;(1-methylcyclohexyl)-[2-(3-piperazin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone.

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

The canonical SMILES for tert-butyl N-[4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]sulfonylcarbamate;4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-sulfonamide;(1-methylcyclohexyl)-[2-(3-piperazin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone is CC(C)(C)OC(=O)NS(=O)(=O)N1CCN(c2cccc(-c3cnc4[nH]cc(C(=O)C5(C)CCCCC5)c4n3)c2)CC1.CC1(C(=O)c2c[nH]c3ncc(-c4cccc(N5CCN(S(N)(=O)=O)CC5)c4)nc23)CCCCC1.CC1(C(=O)c2c[nH]c3ncc(-c4cccc(N5CCNCC5)c4)nc23)CCCCC1.

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

The InChIKey is BFPPGTYMPKVIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O5S.C24H30N6O3S.C24H29N5O/c1-28(2,3)40-27(37)33-41(38,39)35-15-13-34(14-16-35)21-10-8-9-20(17-21)23-19-31-26-24(32-23)22(18-30-26)25(36)29(4)11-6-5-7-12-29;1-24(8-3-2-4-9-24)22(31)19-15-26-23-21(19)28-20(16-27-23)17-6-5-7-18(14-17)29-10-12-30(13-11-29)34(25,32)33;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/h8-10,17-19H,5-7,11-16H2,1-4H3,(H,30,31)(H,33,37);5-7,14-16H,2-4,8-13H2,1H3,(H,26,27)(H2,25,32,33);5-7,14-16,25H,2-4,8-13H2,1H3,(H,26,27).

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

tert-butyl N-[4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]sulfonylcarbamate;4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-sulfonamide;(1-methylcyclohexyl)-[2-(3-piperazin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone has a molecular weight of 1468.87 g/mol, XLogP of 11.96, 15 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]sulfonylcarbamate;4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-sulfonamide;(1-methylcyclohexyl)-[2-(3-piperazin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone is sourced from PubChem (CID 157333964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).