bis([4-(2-chloro-5-methylpyrimidin-4-yl)piperazin-1-yl]-methylborinic acid);[4-(4-chloro-5-methylpyrimidin-2-yl)piperazin-1-yl]-methylborinic acid;[4-[2-[4-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]piperazin-1-yl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-methylborinic acid;2,4-dichloro-5-methylpyrimidine;5-[(2R,6S)-2-methyl-6-[[4-(5-methyl-4-piperazin-1-ylpyrimidin-2-yl)piperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile;methyl(piperazin-1-yl)borinic acid;5-[(2R,6S)-2-methyl-6-(piperazin-1-ylmethyl)morpholin-4-yl]quinoline-8-carbonitrile

C119H167B5Cl5N39O8 — CID 163546172

About bis([4-(2-chloro-5-methylpyrimidin-4-yl)piperazin-1-yl]-methylborinic acid);[4-(4-chloro-5-methylpyrimidin-2-yl)piperazin-1-yl]-methylborinic acid;[4-[2-[4-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]piperazin-1-yl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-methylborinic acid;2,4-dichloro-5-methylpyrimidine;5-[(2R,6S)-2-methyl-6-[[4-(5-methyl-4-piperazin-1-ylpyrimidin-2-yl)piperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile;methyl(piperazin-1-yl)borinic acid;5-[(2R,6S)-2-methyl-6-(piperazin-1-ylmethyl)morpholin-4-yl]quinoline-8-carbonitrile

bis([4-(2-chloro-5-methylpyrimidin-4-yl)piperazin-1-yl]-methylborinic acid);[4-(4-chloro-5-methylpyrimidin-2-yl)piperazin-1-yl]-methylborinic acid;[4-[2-[4-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]piperazin-1-yl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-methylborinic acid;2,4-dichloro-5-methylpyrimidine;5-[(2R,6S)-2-methyl-6-[[4-(5-methyl-4-piperazin-1-ylpyrimidin-2-yl)piperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile;methyl(piperazin-1-yl)borinic acid;5-[(2R,6S)-2-methyl-6-(piperazin-1-ylmethyl)morpholin-4-yl]quinoline-8-carbonitrile (PubChem CID 163546172) has the molecular formula C119H167B5Cl5N39O8 and a molecular weight of 2503.23 g/mol. Its IUPAC name is bis([4-(2-chloro-5-methylpyrimidin-4-yl)piperazin-1-yl]-methylborinic acid);[4-(4-chloro-5-methylpyrimidin-2-yl)piperazin-1-yl]-methylborinic acid;[4-[2-[4-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]piperazin-1-yl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-methylborinic acid;2,4-dichloro-5-methylpyrimidine;5-[(2R,6S)-2-methyl-6-[[4-(5-methyl-4-piperazin-1-ylpyrimidin-2-yl)piperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile;methyl(piperazin-1-yl)borinic acid;5-[(2R,6S)-2-methyl-6-(piperazin-1-ylmethyl)morpholin-4-yl]quinoline-8-carbonitrile.

Molecular Properties

• Compound Name: bis([4-(2-chloro-5-methylpyrimidin-4-yl)piperazin-1-yl]-methylborinic acid);[4-(4-chloro-5-methylpyrimidin-2-yl)piperazin-1-yl]-methylborinic acid;[4-[2-[4-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]piperazin-1-yl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-methylborinic acid;2,4-dichloro-5-methylpyrimidine;5-[(2R,6S)-2-methyl-6-[[4-(5-methyl-4-piperazin-1-ylpyrimidin-2-yl)piperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile;methyl(piperazin-1-yl)borinic acid;5-[(2R,6S)-2-methyl-6-(piperazin-1-ylmethyl)morpholin-4-yl]quinoline-8-carbonitrile
• PubChem CID: 163546172
• Molecular Formula: C119H167B5Cl5N39O8
• Molecular Weight: 2503.23 g/mol
• Exact Mass: 2500.28
• IUPAC Name: bis([4-(2-chloro-5-methylpyrimidin-4-yl)piperazin-1-yl]-methylborinic acid);[4-(4-chloro-5-methylpyrimidin-2-yl)piperazin-1-yl]-methylborinic acid;[4-[2-[4-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]piperazin-1-yl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-methylborinic acid;2,4-dichloro-5-methylpyrimidine;5-[(2R,6S)-2-methyl-6-[[4-(5-methyl-4-piperazin-1-ylpyrimidin-2-yl)piperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile;methyl(piperazin-1-yl)borinic acid;5-[(2R,6S)-2-methyl-6-(piperazin-1-ylmethyl)morpholin-4-yl]quinoline-8-carbonitrile
• SMILES: CB(O)N1CCN(c2nc(Cl)ncc2C)CC1.CB(O)N1CCN(c2nc(Cl)ncc2C)CC1.CB(O)N1CCN(c2nc(N3CCN(C[C@H]4CN(c5ccc(C#N)c6ncccc56)C[C@@H](C)O4)CC3)ncc2C)CC1.CB(O)N1CCN(c2ncc(C)c(Cl)n2)CC1.CB(O)N1CCNCC1.C[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H](CN2CCNCC2)O1.Cc1cnc(Cl)nc1Cl.Cc1cnc(N2CCN(C[C@H]3CN(c4ccc(C#N)c5ncccc45)C[C@@H](C)O3)CC2)nc1N1CCNCC1
• InChI: InChI=1S/C30H40BN9O2.C29H37N9O.C20H25N5O.3C10H16BClN4O.C5H13BN2O.C5H4Cl2N2/c1-22-18-34-30(35-29(22)37-13-15-40(16-14-37)31(3)41)38-11-9-36(10-12-38)20-25-21-39(19-23(2)42-25)27-7-6-24(17-32)28-26(27)5-4-8-33-28;1-21-17-33-29(34-28(21)36-10-8-31-9-11-36)37-14-12-35(13-15-37)19-24-20-38(18-22(2)39-24)26-6-5-23(16-30)27-25(26)4-3-7-32-27;1-15-12-25(14-17(26-15)13-24-9-7-22-8-10-24)19-5-4-16(11-21)20-18(19)3-2-6-23-20;2*1-8-7-13-10(12)14-9(8)15-3-5-16(6-4-15)11(2)17;1-8-7-13-10(14-9(8)12)15-3-5-16(6-4-15)11(2)17;1-6(9)8-4-2-7-3-5-8;1-3-2-8-5(7)9-4(3)6/h4-8,18,23,25,41H,9-16,19-21H2,1-3H3;3-7,17,22,24,31H,8-15,18-20H2,1-2H3;2-6,15,17,22H,7-10,12-14H2,1H3;3*7,17H,3-6H2,1-2H3;7,9H,2-5H2,1H3;2H,1H3/t23-,25+;22-,24+;15-,17+;;;;;/m111...../s1
• InChIKey: FFFACPUTJHFWEY-JJJDHCJMSA-N
• XLogP: 8.59
• TPSA: 487.97 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 47
• Rotatable Bonds: 21
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2503.23
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis([4-(2-chloro-5-methylpyrimidin-4-yl)piperazin-1-yl]-methylborinic acid);[4-(4-chloro-5-methylpyrimidin-2-yl)piperazin-1-yl]-methylborinic acid;[4-[2-[4-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]piperazin-1-yl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-methylborinic acid;2,4-dichloro-5-methylpyrimidine;5-[(2R,6S)-2-methyl-6-[[4-(5-methyl-4-piperazin-1-ylpyrimidin-2-yl)piperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile;methyl(piperazin-1-yl)borinic acid;5-[(2R,6S)-2-methyl-6-(piperazin-1-ylmethyl)morpholin-4-yl]quinoline-8-carbonitrile?

The IUPAC name of bis([4-(2-chloro-5-methylpyrimidin-4-yl)piperazin-1-yl]-methylborinic acid);[4-(4-chloro-5-methylpyrimidin-2-yl)piperazin-1-yl]-methylborinic acid;[4-[2-[4-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]piperazin-1-yl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-methylborinic acid;2,4-dichloro-5-methylpyrimidine;5-[(2R,6S)-2-methyl-6-[[4-(5-methyl-4-piperazin-1-ylpyrimidin-2-yl)piperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile;methyl(piperazin-1-yl)borinic acid;5-[(2R,6S)-2-methyl-6-(piperazin-1-ylmethyl)morpholin-4-yl]quinoline-8-carbonitrile (CID 163546172) is bis([4-(2-chloro-5-methylpyrimidin-4-yl)piperazin-1-yl]-methylborinic acid);[4-(4-chloro-5-methylpyrimidin-2-yl)piperazin-1-yl]-methylborinic acid;[4-[2-[4-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]piperazin-1-yl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-methylborinic acid;2,4-dichloro-5-methylpyrimidine;5-[(2R,6S)-2-methyl-6-[[4-(5-methyl-4-piperazin-1-ylpyrimidin-2-yl)piperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile;methyl(piperazin-1-yl)borinic acid;5-[(2R,6S)-2-methyl-6-(piperazin-1-ylmethyl)morpholin-4-yl]quinoline-8-carbonitrile.

What is the SMILES notation for bis([4-(2-chloro-5-methylpyrimidin-4-yl)piperazin-1-yl]-methylborinic acid);[4-(4-chloro-5-methylpyrimidin-2-yl)piperazin-1-yl]-methylborinic acid;[4-[2-[4-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]piperazin-1-yl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-methylborinic acid;2,4-dichloro-5-methylpyrimidine;5-[(2R,6S)-2-methyl-6-[[4-(5-methyl-4-piperazin-1-ylpyrimidin-2-yl)piperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile;methyl(piperazin-1-yl)borinic acid;5-[(2R,6S)-2-methyl-6-(piperazin-1-ylmethyl)morpholin-4-yl]quinoline-8-carbonitrile?

The canonical SMILES for bis([4-(2-chloro-5-methylpyrimidin-4-yl)piperazin-1-yl]-methylborinic acid);[4-(4-chloro-5-methylpyrimidin-2-yl)piperazin-1-yl]-methylborinic acid;[4-[2-[4-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]piperazin-1-yl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-methylborinic acid;2,4-dichloro-5-methylpyrimidine;5-[(2R,6S)-2-methyl-6-[[4-(5-methyl-4-piperazin-1-ylpyrimidin-2-yl)piperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile;methyl(piperazin-1-yl)borinic acid;5-[(2R,6S)-2-methyl-6-(piperazin-1-ylmethyl)morpholin-4-yl]quinoline-8-carbonitrile is CB(O)N1CCN(c2nc(Cl)ncc2C)CC1.CB(O)N1CCN(c2nc(Cl)ncc2C)CC1.CB(O)N1CCN(c2nc(N3CCN(C[C@H]4CN(c5ccc(C#N)c6ncccc56)C[C@@H](C)O4)CC3)ncc2C)CC1.CB(O)N1CCN(c2ncc(C)c(Cl)n2)CC1.CB(O)N1CCNCC1.C[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H](CN2CCNCC2)O1.Cc1cnc(Cl)nc1Cl.Cc1cnc(N2CCN(C[C@H]3CN(c4ccc(C#N)c5ncccc45)C[C@@H](C)O3)CC2)nc1N1CCNCC1.

What is the InChIKey of bis([4-(2-chloro-5-methylpyrimidin-4-yl)piperazin-1-yl]-methylborinic acid);[4-(4-chloro-5-methylpyrimidin-2-yl)piperazin-1-yl]-methylborinic acid;[4-[2-[4-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]piperazin-1-yl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-methylborinic acid;2,4-dichloro-5-methylpyrimidine;5-[(2R,6S)-2-methyl-6-[[4-(5-methyl-4-piperazin-1-ylpyrimidin-2-yl)piperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile;methyl(piperazin-1-yl)borinic acid;5-[(2R,6S)-2-methyl-6-(piperazin-1-ylmethyl)morpholin-4-yl]quinoline-8-carbonitrile?

The InChIKey is FFFACPUTJHFWEY-JJJDHCJMSA-N. The full InChI is InChI=1S/C30H40BN9O2.C29H37N9O.C20H25N5O.3C10H16BClN4O.C5H13BN2O.C5H4Cl2N2/c1-22-18-34-30(35-29(22)37-13-15-40(16-14-37)31(3)41)38-11-9-36(10-12-38)20-25-21-39(19-23(2)42-25)27-7-6-24(17-32)28-26(27)5-4-8-33-28;1-21-17-33-29(34-28(21)36-10-8-31-9-11-36)37-14-12-35(13-15-37)19-24-20-38(18-22(2)39-24)26-6-5-23(16-30)27-25(26)4-3-7-32-27;1-15-12-25(14-17(26-15)13-24-9-7-22-8-10-24)19-5-4-16(11-21)20-18(19)3-2-6-23-20;2*1-8-7-13-10(12)14-9(8)15-3-5-16(6-4-15)11(2)17;1-8-7-13-10(14-9(8)12)15-3-5-16(6-4-15)11(2)17;1-6(9)8-4-2-7-3-5-8;1-3-2-8-5(7)9-4(3)6/h4-8,18,23,25,41H,9-16,19-21H2,1-3H3;3-7,17,22,24,31H,8-15,18-20H2,1-2H3;2-6,15,17,22H,7-10,12-14H2,1H3;3*7,17H,3-6H2,1-2H3;7,9H,2-5H2,1H3;2H,1H3/t23-,25+;22-,24+;15-,17+;;;;;/m111...../s1.

What are the key properties of bis([4-(2-chloro-5-methylpyrimidin-4-yl)piperazin-1-yl]-methylborinic acid);[4-(4-chloro-5-methylpyrimidin-2-yl)piperazin-1-yl]-methylborinic acid;[4-[2-[4-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]piperazin-1-yl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-methylborinic acid;2,4-dichloro-5-methylpyrimidine;5-[(2R,6S)-2-methyl-6-[[4-(5-methyl-4-piperazin-1-ylpyrimidin-2-yl)piperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile;methyl(piperazin-1-yl)borinic acid;5-[(2R,6S)-2-methyl-6-(piperazin-1-ylmethyl)morpholin-4-yl]quinoline-8-carbonitrile?

bis([4-(2-chloro-5-methylpyrimidin-4-yl)piperazin-1-yl]-methylborinic acid);[4-(4-chloro-5-methylpyrimidin-2-yl)piperazin-1-yl]-methylborinic acid;[4-[2-[4-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]piperazin-1-yl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-methylborinic acid;2,4-dichloro-5-methylpyrimidine;5-[(2R,6S)-2-methyl-6-[[4-(5-methyl-4-piperazin-1-ylpyrimidin-2-yl)piperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile;methyl(piperazin-1-yl)borinic acid;5-[(2R,6S)-2-methyl-6-(piperazin-1-ylmethyl)morpholin-4-yl]quinoline-8-carbonitrile has a molecular weight of 2503.23 g/mol, XLogP of 8.59, 21 rotatable bonds, 8 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for bis([4-(2-chloro-5-methylpyrimidin-4-yl)piperazin-1-yl]-methylborinic acid);[4-(4-chloro-5-methylpyrimidin-2-yl)piperazin-1-yl]-methylborinic acid;[4-[2-[4-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]piperazin-1-yl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-methylborinic acid;2,4-dichloro-5-methylpyrimidine;5-[(2R,6S)-2-methyl-6-[[4-(5-methyl-4-piperazin-1-ylpyrimidin-2-yl)piperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile;methyl(piperazin-1-yl)borinic acid;5-[(2R,6S)-2-methyl-6-(piperazin-1-ylmethyl)morpholin-4-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 163546172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).