5-[(2S,6R)-2-[[4-[4-[(3S,4R)-3-amino-4-methoxypyrrolidin-1-yl]pyrimidin-2-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile;tert-butyl N-[(3S,4R)-1-[2-[4-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]-4-methoxypyrrolidin-3-yl]carbamate;tert-butyl N-[(1S,2R)-2-methoxycyclopentyl]carbamate;4-chloro-2-piperazin-1-ylpyrimidine;[4-(4-chloropyrimidin-2-yl)piperazin-1-yl]-methylborinic acid;5-[(2S,6R)-2-[[4-(4-chloropyrimidin-2-yl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile;[(2R,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl trifluoromethanesulfonate;hydrochloride

C132H171BCl4F3N37O15S — CID 163796275

About 5-[(2S,6R)-2-[[4-[4-[(3S,4R)-3-amino-4-methoxypyrrolidin-1-yl]pyrimidin-2-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile;tert-butyl N-[(3S,4R)-1-[2-[4-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]-4-methoxypyrrolidin-3-yl]carbamate;tert-butyl N-[(1S,2R)-2-methoxycyclopentyl]carbamate;4-chloro-2-piperazin-1-ylpyrimidine;[4-(4-chloropyrimidin-2-yl)piperazin-1-yl]-methylborinic acid;5-[(2S,6R)-2-[[4-(4-chloropyrimidin-2-yl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile;[(2R,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl trifluoromethanesulfonate;hydrochloride

5-[(2S,6R)-2-[[4-[4-[(3S,4R)-3-amino-4-methoxypyrrolidin-1-yl]pyrimidin-2-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile;tert-butyl N-[(3S,4R)-1-[2-[4-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]-4-methoxypyrrolidin-3-yl]carbamate;tert-butyl N-[(1S,2R)-2-methoxycyclopentyl]carbamate;4-chloro-2-piperazin-1-ylpyrimidine;[4-(4-chloropyrimidin-2-yl)piperazin-1-yl]-methylborinic acid;5-[(2S,6R)-2-[[4-(4-chloropyrimidin-2-yl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile;[(2R,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl trifluoromethanesulfonate;hydrochloride (PubChem CID 163796275) has the molecular formula C132H171BCl4F3N37O15S and a molecular weight of 2757.75 g/mol. Its IUPAC name is 5-[(2S,6R)-2-[[4-[4-[(3S,4R)-3-amino-4-methoxypyrrolidin-1-yl]pyrimidin-2-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile;tert-butyl N-[(3S,4R)-1-[2-[4-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]-4-methoxypyrrolidin-3-yl]carbamate;tert-butyl N-[(1S,2R)-2-methoxycyclopentyl]carbamate;4-chloro-2-piperazin-1-ylpyrimidine;[4-(4-chloropyrimidin-2-yl)piperazin-1-yl]-methylborinic acid;5-[(2S,6R)-2-[[4-(4-chloropyrimidin-2-yl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile;[(2R,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl trifluoromethanesulfonate;hydrochloride.

Molecular Properties

• Compound Name: 5-[(2S,6R)-2-[[4-[4-[(3S,4R)-3-amino-4-methoxypyrrolidin-1-yl]pyrimidin-2-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile;tert-butyl N-[(3S,4R)-1-[2-[4-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]-4-methoxypyrrolidin-3-yl]carbamate;tert-butyl N-[(1S,2R)-2-methoxycyclopentyl]carbamate;4-chloro-2-piperazin-1-ylpyrimidine;[4-(4-chloropyrimidin-2-yl)piperazin-1-yl]-methylborinic acid;5-[(2S,6R)-2-[[4-(4-chloropyrimidin-2-yl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile;[(2R,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl trifluoromethanesulfonate;hydrochloride
• PubChem CID: 163796275
• Molecular Formula: C132H171BCl4F3N37O15S
• Molecular Weight: 2757.75 g/mol
• Exact Mass: 2754.23
• IUPAC Name: 5-[(2S,6R)-2-[[4-[4-[(3S,4R)-3-amino-4-methoxypyrrolidin-1-yl]pyrimidin-2-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile;tert-butyl N-[(3S,4R)-1-[2-[4-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]-4-methoxypyrrolidin-3-yl]carbamate;tert-butyl N-[(1S,2R)-2-methoxycyclopentyl]carbamate;4-chloro-2-piperazin-1-ylpyrimidine;[4-(4-chloropyrimidin-2-yl)piperazin-1-yl]-methylborinic acid;5-[(2S,6R)-2-[[4-(4-chloropyrimidin-2-yl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile;[(2R,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl trifluoromethanesulfonate;hydrochloride
• SMILES: CB(O)N1CCN(c2nccc(Cl)n2)CC1.CO[C@@H]1CCC[C@@H]1NC(=O)OC(C)(C)C.CO[C@@H]1CN(c2ccnc(N3CCN(C[C@H]4CN(c5ccc(C#N)c6ncccc56)C[C@@H](C)O4)CC3)n2)C[C@@H]1N.CO[C@@H]1CN(c2ccnc(N3CCN(C[C@H]4CN(c5ccc(C#N)c6ncccc56)C[C@@H](C)O4)CC3)n2)C[C@@H]1NC(=O)OC(C)(C)C.C[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H](CN2CCN(c3nccc(Cl)n3)CC2)O1.C[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H](COS(=O)(=O)C(F)(F)F)O1.Cl.Clc1ccnc(N2CCNCC2)n1
• InChI: InChI=1S/C34H45N9O4.C29H37N9O2.C24H26ClN7O.C17H16F3N3O4S.C11H21NO3.C9H14BClN4O.C8H11ClN4.ClH/c1-23-18-42(28-9-8-24(17-35)31-26(28)7-6-11-36-31)20-25(46-23)19-40-13-15-41(16-14-40)32-37-12-10-30(39-32)43-21-27(29(22-43)45-5)38-33(44)47-34(2,3)4;1-20-15-37(25-6-5-21(14-30)28-23(25)4-3-8-32-28)17-22(40-20)16-35-10-12-36(13-11-35)29-33-9-7-27(34-29)38-18-24(31)26(19-38)39-2;1-17-14-32(21-5-4-18(13-26)23-20(21)3-2-7-27-23)16-19(33-17)15-30-9-11-31(12-10-30)24-28-8-6-22(25)29-24;1-11-8-23(9-13(27-11)10-26-28(24,25)17(18,19)20)15-5-4-12(7-21)16-14(15)3-2-6-22-16;1-11(2,3)15-10(13)12-8-6-5-7-9(8)14-4;1-10(16)15-6-4-14(5-7-15)9-12-3-2-8(11)13-9;9-7-1-2-11-8(12-7)13-5-3-10-4-6-13;/h6-12,23,25,27,29H,13-16,18-22H2,1-5H3,(H,38,44);3-9,20,22,24,26H,10-13,15-19,31H2,1-2H3;2-8,17,19H,9-12,14-16H2,1H3;2-6,11,13H,8-10H2,1H3;8-9H,5-7H2,1-4H3,(H,12,13);2-3,16H,4-7H2,1H3;1-2,10H,3-6H2;1H/t23-,25+,27+,29-;20-,22+,24+,26-;17-,19+;11-,13-;8-,9+;;;/m11110.../s1
• InChIKey: GSCVTYLVYWDDKW-ARLGOMLVSA-N
• XLogP: 13.45
• TPSA: 567.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 50
• Rotatable Bonds: 26
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2757.75
LogP ≤ 5	13.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	50

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,6R)-2-[[4-[4-[(3S,4R)-3-amino-4-methoxypyrrolidin-1-yl]pyrimidin-2-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile;tert-butyl N-[(3S,4R)-1-[2-[4-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]-4-methoxypyrrolidin-3-yl]carbamate;tert-butyl N-[(1S,2R)-2-methoxycyclopentyl]carbamate;4-chloro-2-piperazin-1-ylpyrimidine;[4-(4-chloropyrimidin-2-yl)piperazin-1-yl]-methylborinic acid;5-[(2S,6R)-2-[[4-(4-chloropyrimidin-2-yl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile;[(2R,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl trifluoromethanesulfonate;hydrochloride?

The IUPAC name of 5-[(2S,6R)-2-[[4-[4-[(3S,4R)-3-amino-4-methoxypyrrolidin-1-yl]pyrimidin-2-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile;tert-butyl N-[(3S,4R)-1-[2-[4-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]-4-methoxypyrrolidin-3-yl]carbamate;tert-butyl N-[(1S,2R)-2-methoxycyclopentyl]carbamate;4-chloro-2-piperazin-1-ylpyrimidine;[4-(4-chloropyrimidin-2-yl)piperazin-1-yl]-methylborinic acid;5-[(2S,6R)-2-[[4-(4-chloropyrimidin-2-yl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile;[(2R,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl trifluoromethanesulfonate;hydrochloride (CID 163796275) is 5-[(2S,6R)-2-[[4-[4-[(3S,4R)-3-amino-4-methoxypyrrolidin-1-yl]pyrimidin-2-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile;tert-butyl N-[(3S,4R)-1-[2-[4-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]-4-methoxypyrrolidin-3-yl]carbamate;tert-butyl N-[(1S,2R)-2-methoxycyclopentyl]carbamate;4-chloro-2-piperazin-1-ylpyrimidine;[4-(4-chloropyrimidin-2-yl)piperazin-1-yl]-methylborinic acid;5-[(2S,6R)-2-[[4-(4-chloropyrimidin-2-yl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile;[(2R,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl trifluoromethanesulfonate;hydrochloride.

What is the SMILES notation for 5-[(2S,6R)-2-[[4-[4-[(3S,4R)-3-amino-4-methoxypyrrolidin-1-yl]pyrimidin-2-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile;tert-butyl N-[(3S,4R)-1-[2-[4-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]-4-methoxypyrrolidin-3-yl]carbamate;tert-butyl N-[(1S,2R)-2-methoxycyclopentyl]carbamate;4-chloro-2-piperazin-1-ylpyrimidine;[4-(4-chloropyrimidin-2-yl)piperazin-1-yl]-methylborinic acid;5-[(2S,6R)-2-[[4-(4-chloropyrimidin-2-yl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile;[(2R,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl trifluoromethanesulfonate;hydrochloride?

The canonical SMILES for 5-[(2S,6R)-2-[[4-[4-[(3S,4R)-3-amino-4-methoxypyrrolidin-1-yl]pyrimidin-2-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile;tert-butyl N-[(3S,4R)-1-[2-[4-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]-4-methoxypyrrolidin-3-yl]carbamate;tert-butyl N-[(1S,2R)-2-methoxycyclopentyl]carbamate;4-chloro-2-piperazin-1-ylpyrimidine;[4-(4-chloropyrimidin-2-yl)piperazin-1-yl]-methylborinic acid;5-[(2S,6R)-2-[[4-(4-chloropyrimidin-2-yl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile;[(2R,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl trifluoromethanesulfonate;hydrochloride is CB(O)N1CCN(c2nccc(Cl)n2)CC1.CO[C@@H]1CCC[C@@H]1NC(=O)OC(C)(C)C.CO[C@@H]1CN(c2ccnc(N3CCN(C[C@H]4CN(c5ccc(C#N)c6ncccc56)C[C@@H](C)O4)CC3)n2)C[C@@H]1N.CO[C@@H]1CN(c2ccnc(N3CCN(C[C@H]4CN(c5ccc(C#N)c6ncccc56)C[C@@H](C)O4)CC3)n2)C[C@@H]1NC(=O)OC(C)(C)C.C[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H](CN2CCN(c3nccc(Cl)n3)CC2)O1.C[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H](COS(=O)(=O)C(F)(F)F)O1.Cl.Clc1ccnc(N2CCNCC2)n1.

What is the InChIKey of 5-[(2S,6R)-2-[[4-[4-[(3S,4R)-3-amino-4-methoxypyrrolidin-1-yl]pyrimidin-2-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile;tert-butyl N-[(3S,4R)-1-[2-[4-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]-4-methoxypyrrolidin-3-yl]carbamate;tert-butyl N-[(1S,2R)-2-methoxycyclopentyl]carbamate;4-chloro-2-piperazin-1-ylpyrimidine;[4-(4-chloropyrimidin-2-yl)piperazin-1-yl]-methylborinic acid;5-[(2S,6R)-2-[[4-(4-chloropyrimidin-2-yl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile;[(2R,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl trifluoromethanesulfonate;hydrochloride?

The InChIKey is GSCVTYLVYWDDKW-ARLGOMLVSA-N. The full InChI is InChI=1S/C34H45N9O4.C29H37N9O2.C24H26ClN7O.C17H16F3N3O4S.C11H21NO3.C9H14BClN4O.C8H11ClN4.ClH/c1-23-18-42(28-9-8-24(17-35)31-26(28)7-6-11-36-31)20-25(46-23)19-40-13-15-41(16-14-40)32-37-12-10-30(39-32)43-21-27(29(22-43)45-5)38-33(44)47-34(2,3)4;1-20-15-37(25-6-5-21(14-30)28-23(25)4-3-8-32-28)17-22(40-20)16-35-10-12-36(13-11-35)29-33-9-7-27(34-29)38-18-24(31)26(19-38)39-2;1-17-14-32(21-5-4-18(13-26)23-20(21)3-2-7-27-23)16-19(33-17)15-30-9-11-31(12-10-30)24-28-8-6-22(25)29-24;1-11-8-23(9-13(27-11)10-26-28(24,25)17(18,19)20)15-5-4-12(7-21)16-14(15)3-2-6-22-16;1-11(2,3)15-10(13)12-8-6-5-7-9(8)14-4;1-10(16)15-6-4-14(5-7-15)9-12-3-2-8(11)13-9;9-7-1-2-11-8(12-7)13-5-3-10-4-6-13;/h6-12,23,25,27,29H,13-16,18-22H2,1-5H3,(H,38,44);3-9,20,22,24,26H,10-13,15-19,31H2,1-2H3;2-8,17,19H,9-12,14-16H2,1H3;2-6,11,13H,8-10H2,1H3;8-9H,5-7H2,1-4H3,(H,12,13);2-3,16H,4-7H2,1H3;1-2,10H,3-6H2;1H/t23-,25+,27+,29-;20-,22+,24+,26-;17-,19+;11-,13-;8-,9+;;;/m11110.../s1.

What are the key properties of 5-[(2S,6R)-2-[[4-[4-[(3S,4R)-3-amino-4-methoxypyrrolidin-1-yl]pyrimidin-2-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile;tert-butyl N-[(3S,4R)-1-[2-[4-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]-4-methoxypyrrolidin-3-yl]carbamate;tert-butyl N-[(1S,2R)-2-methoxycyclopentyl]carbamate;4-chloro-2-piperazin-1-ylpyrimidine;[4-(4-chloropyrimidin-2-yl)piperazin-1-yl]-methylborinic acid;5-[(2S,6R)-2-[[4-(4-chloropyrimidin-2-yl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile;[(2R,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl trifluoromethanesulfonate;hydrochloride?

5-[(2S,6R)-2-[[4-[4-[(3S,4R)-3-amino-4-methoxypyrrolidin-1-yl]pyrimidin-2-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile;tert-butyl N-[(3S,4R)-1-[2-[4-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]-4-methoxypyrrolidin-3-yl]carbamate;tert-butyl N-[(1S,2R)-2-methoxycyclopentyl]carbamate;4-chloro-2-piperazin-1-ylpyrimidine;[4-(4-chloropyrimidin-2-yl)piperazin-1-yl]-methylborinic acid;5-[(2S,6R)-2-[[4-(4-chloropyrimidin-2-yl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile;[(2R,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl trifluoromethanesulfonate;hydrochloride has a molecular weight of 2757.75 g/mol, XLogP of 13.45, 26 rotatable bonds, 5 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2S,6R)-2-[[4-[4-[(3S,4R)-3-amino-4-methoxypyrrolidin-1-yl]pyrimidin-2-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile;tert-butyl N-[(3S,4R)-1-[2-[4-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]-4-methoxypyrrolidin-3-yl]carbamate;tert-butyl N-[(1S,2R)-2-methoxycyclopentyl]carbamate;4-chloro-2-piperazin-1-ylpyrimidine;[4-(4-chloropyrimidin-2-yl)piperazin-1-yl]-methylborinic acid;5-[(2S,6R)-2-[[4-(4-chloropyrimidin-2-yl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile;[(2R,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl trifluoromethanesulfonate;hydrochloride is sourced from PubChem (CID 163796275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).