6-bromo-3-[4-[3-(3H-pyrrol-5-yl)piperidin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyrazine;bis([1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methyl-imino-methyl-oxo-λ6-sulfane);bis(6-(trifluoromethyl)-3-[4-[2,3,6-trimethyl-5-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyrazine)

C99H106BrF10N37O2S2 — CID 161477818

About 6-bromo-3-[4-[3-(3H-pyrrol-5-yl)piperidin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyrazine;bis([1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methyl-imino-methyl-oxo-λ6-sulfane);bis(6-(trifluoromethyl)-3-[4-[2,3,6-trimethyl-5-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyrazine)

6-bromo-3-[4-[3-(3H-pyrrol-5-yl)piperidin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyrazine;bis([1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methyl-imino-methyl-oxo-λ6-sulfane);bis(6-(trifluoromethyl)-3-[4-[2,3,6-trimethyl-5-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyrazine) (PubChem CID 161477818) has the molecular formula C99H106BrF10N37O2S2 and a molecular weight of 2180.21 g/mol. Its IUPAC name is 6-bromo-3-[4-[3-(3H-pyrrol-5-yl)piperidin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyrazine;bis([1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methyl-imino-methyl-oxo-λ6-sulfane);bis(6-(trifluoromethyl)-3-[4-[2,3,6-trimethyl-5-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyrazine).

Molecular Properties

• Compound Name: 6-bromo-3-[4-[3-(3H-pyrrol-5-yl)piperidin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyrazine;bis([1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methyl-imino-methyl-oxo-λ6-sulfane);bis(6-(trifluoromethyl)-3-[4-[2,3,6-trimethyl-5-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyrazine)
• PubChem CID: 161477818
• Molecular Formula: C99H106BrF10N37O2S2
• Molecular Weight: 2180.21 g/mol
• Exact Mass: 2177.78
• IUPAC Name: 6-bromo-3-[4-[3-(3H-pyrrol-5-yl)piperidin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyrazine;bis([1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methyl-imino-methyl-oxo-λ6-sulfane);bis(6-(trifluoromethyl)-3-[4-[2,3,6-trimethyl-5-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyrazine)
• SMILES: Brc1cn2c(-c3nccc(N4CCCC(C5=CCC=N5)C4)n3)cnc2cn1.CC1NC(C2=CCN=C2)C(C)N(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C1C.CC1NC(C2=CCN=C2)C(C)N(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C1C.[H]N=S(C)(=O)CC1CCCN(c2ccnc(-c3cnc4cnc(C(F)F)cn34)n2)C1.[H]N=S(C)(=O)CC1CCCN(c2ccnc(-c3cnc4cnc(C(F)F)cn34)n2)C1
• InChI: InChI=1S/2C22H23F3N8.C19H18BrN7.2C18H21F2N7OS/c2*1-12-13(2)33(14(3)20(30-12)15-4-6-26-8-15)18-5-7-27-21(31-18)16-9-29-19-10-28-17(11-32(16)19)22(23,24)25;20-16-12-27-15(9-24-18(27)10-23-16)19-22-7-5-17(25-19)26-8-2-3-13(11-26)14-4-1-6-21-14;2*1-29(21,28)11-12-3-2-6-26(9-12)15-4-5-22-18(25-15)14-7-24-16-8-23-13(17(19)20)10-27(14)16/h2*4-5,7-14,20,30H,6H2,1-3H3;4-7,9-10,12-13H,1-3,8,11H2;2*4-5,7-8,10,12,17,21H,2-3,6,9,11H2,1H3
• InChIKey: WDYIRTLDQZYIGS-UHFFFAOYSA-N
• XLogP: 15.88
• TPSA: 439.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 39
• Rotatable Bonds: 19
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2180.21
LogP ≤ 5	15.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	39

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[4-[3-(3H-pyrrol-5-yl)piperidin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyrazine;bis([1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methyl-imino-methyl-oxo-λ6-sulfane);bis(6-(trifluoromethyl)-3-[4-[2,3,6-trimethyl-5-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyrazine)?

The IUPAC name of 6-bromo-3-[4-[3-(3H-pyrrol-5-yl)piperidin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyrazine;bis([1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methyl-imino-methyl-oxo-λ6-sulfane);bis(6-(trifluoromethyl)-3-[4-[2,3,6-trimethyl-5-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyrazine) (CID 161477818) is 6-bromo-3-[4-[3-(3H-pyrrol-5-yl)piperidin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyrazine;bis([1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methyl-imino-methyl-oxo-λ6-sulfane);bis(6-(trifluoromethyl)-3-[4-[2,3,6-trimethyl-5-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyrazine).

What is the SMILES notation for 6-bromo-3-[4-[3-(3H-pyrrol-5-yl)piperidin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyrazine;bis([1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methyl-imino-methyl-oxo-λ6-sulfane);bis(6-(trifluoromethyl)-3-[4-[2,3,6-trimethyl-5-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyrazine)?

The canonical SMILES for 6-bromo-3-[4-[3-(3H-pyrrol-5-yl)piperidin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyrazine;bis([1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methyl-imino-methyl-oxo-λ6-sulfane);bis(6-(trifluoromethyl)-3-[4-[2,3,6-trimethyl-5-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyrazine) is Brc1cn2c(-c3nccc(N4CCCC(C5=CCC=N5)C4)n3)cnc2cn1.CC1NC(C2=CCN=C2)C(C)N(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C1C.CC1NC(C2=CCN=C2)C(C)N(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C1C.[H]N=S(C)(=O)CC1CCCN(c2ccnc(-c3cnc4cnc(C(F)F)cn34)n2)C1.[H]N=S(C)(=O)CC1CCCN(c2ccnc(-c3cnc4cnc(C(F)F)cn34)n2)C1.

What is the InChIKey of 6-bromo-3-[4-[3-(3H-pyrrol-5-yl)piperidin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyrazine;bis([1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methyl-imino-methyl-oxo-λ6-sulfane);bis(6-(trifluoromethyl)-3-[4-[2,3,6-trimethyl-5-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyrazine)?

The InChIKey is WDYIRTLDQZYIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H23F3N8.C19H18BrN7.2C18H21F2N7OS/c2*1-12-13(2)33(14(3)20(30-12)15-4-6-26-8-15)18-5-7-27-21(31-18)16-9-29-19-10-28-17(11-32(16)19)22(23,24)25;20-16-12-27-15(9-24-18(27)10-23-16)19-22-7-5-17(25-19)26-8-2-3-13(11-26)14-4-1-6-21-14;2*1-29(21,28)11-12-3-2-6-26(9-12)15-4-5-22-18(25-15)14-7-24-16-8-23-13(17(19)20)10-27(14)16/h2*4-5,7-14,20,30H,6H2,1-3H3;4-7,9-10,12-13H,1-3,8,11H2;2*4-5,7-8,10,12,17,21H,2-3,6,9,11H2,1H3.

What are the key properties of 6-bromo-3-[4-[3-(3H-pyrrol-5-yl)piperidin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyrazine;bis([1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methyl-imino-methyl-oxo-λ6-sulfane);bis(6-(trifluoromethyl)-3-[4-[2,3,6-trimethyl-5-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyrazine)?

6-bromo-3-[4-[3-(3H-pyrrol-5-yl)piperidin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyrazine;bis([1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methyl-imino-methyl-oxo-λ6-sulfane);bis(6-(trifluoromethyl)-3-[4-[2,3,6-trimethyl-5-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyrazine) has a molecular weight of 2180.21 g/mol, XLogP of 15.88, 19 rotatable bonds, 4 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[4-[3-(3H-pyrrol-5-yl)piperidin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyrazine;bis([1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methyl-imino-methyl-oxo-λ6-sulfane);bis(6-(trifluoromethyl)-3-[4-[2,3,6-trimethyl-5-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyrazine) is sourced from PubChem (CID 161477818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).