methyl 2-aminopyridine-3-carboxylate;methyl (2S)-3-(8-aminoquinolin-5-yl)-2-(tritylamino)propanoate;methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)quinolin-5-yl]propanoate;methyl 2-[[5-[(2S)-3-methoxy-2-(methylamino)-3-oxopropyl]quinolin-8-yl]carbamoylamino]pyridine-3-carboxylate;methyl (2S)-2-(methylamino)-3-[8-(1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)quinolin-5-yl]propanoate

C117H111F4N21O19 — CID 158227360

IUPACmethyl 2-aminopyridine-3-carboxylate;methyl (2S)-3-(8-aminoquinolin-5-yl)-2-(tritylamino)propanoate;methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)quinolin-5-yl]propanoate;methyl 2-[[5-[(2S)-3-methoxy-2-(methylamino)-3-oxopropyl]quinolin-8-yl]carbamoylamino]pyridine-3-carboxylate;methyl (2S)-2-(methylamino)-3-[8-(1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)quinolin-5-yl]propanoate
SMILESCN[C@@H](Cc1ccc(-n2c(=O)c3cccnc3n(C)c2=O)c2ncccc12)C(=O)OC.CN[C@@H](Cc1ccc(NC(=O)Nc2ncccc2C(=O)OC)c2ncccc12)C(=O)OC.COC(=O)[C@H](Cc1ccc(-n2c(=O)c3cccnc3n(C)c2=O)c2ncccc12)NC(=O)c1c(C)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.COC(=O)[C@H](Cc1ccc(N)c2ncccc12)NC(c1ccccc1)(c1ccccc1)c1ccccc1.COC(=O)c1cccnc1N
InChIInChI=1S/C34H30F4N6O6.C32H29N3O2.C22H23N5O5.C22H21N5O4.C7H8N2O2/c1-18-14-20(43-12-13-50-17-26(43)34(36,37)38)16-23(35)27(18)30(45)41-24(32(47)49-3)15-19-8-9-25(28-21(19)6-4-10-39-28)44-31(46)22-7-5-11-40-29(22)42(2)33(44)48;1-37-31(36)29(22-23-19-20-28(33)30-27(23)18-11-21-34-30)35-32(24-12-5-2-6-13-24,25-14-7-3-8-15-25)26-16-9-4-10-17-26;1-23-17(21(29)32-3)12-13-8-9-16(18-14(13)6-4-10-24-18)26-22(30)27-19-15(20(28)31-2)7-5-11-25-19;1-23-16(21(29)31-3)12-13-8-9-17(18-14(13)6-4-10-24-18)27-20(28)15-7-5-11-25-19(15)26(2)22(27)30;1-11-7(10)5-3-2-4-9-6(5)8/h4-11,14,16,24,26H,12-13,15,17H2,1-3H3,(H,41,45);2-21,29,35H,22,33H2,1H3;4-11,17,23H,12H2,1-3H3,(H2,25,26,27,30);4-11,16,23H,12H2,1-3H3;2-4H,1H3,(H2,8,9)/t24-,26+;29-;17-;16-;/m0000./s1
InChIKeyGDYPAKXOGJHDMC-IVULTYHZSA-N
MW2191.29 g/mol
LogP12.59
Rot. Bonds28

About methyl 2-aminopyridine-3-carboxylate;methyl (2S)-3-(8-aminoquinolin-5-yl)-2-(tritylamino)propanoate;methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)quinolin-5-yl]propanoate;methyl 2-[[5-[(2S)-3-methoxy-2-(methylamino)-3-oxopropyl]quinolin-8-yl]carbamoylamino]pyridine-3-carboxylate;methyl (2S)-2-(methylamino)-3-[8-(1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)quinolin-5-yl]propanoate

methyl 2-aminopyridine-3-carboxylate;methyl (2S)-3-(8-aminoquinolin-5-yl)-2-(tritylamino)propanoate;methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)quinolin-5-yl]propanoate;methyl 2-[[5-[(2S)-3-methoxy-2-(methylamino)-3-oxopropyl]quinolin-8-yl]carbamoylamino]pyridine-3-carboxylate;methyl (2S)-2-(methylamino)-3-[8-(1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)quinolin-5-yl]propanoate (PubChem CID 158227360) has the molecular formula C117H111F4N21O19 and a molecular weight of 2191.29 g/mol. Its IUPAC name is methyl 2-aminopyridine-3-carboxylate;methyl (2S)-3-(8-aminoquinolin-5-yl)-2-(tritylamino)propanoate;methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)quinolin-5-yl]propanoate;methyl 2-[[5-[(2S)-3-methoxy-2-(methylamino)-3-oxopropyl]quinolin-8-yl]carbamoylamino]pyridine-3-carboxylate;methyl (2S)-2-(methylamino)-3-[8-(1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)quinolin-5-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-aminopyridine-3-carboxylate;methyl (2S)-3-(8-aminoquinolin-5-yl)-2-(tritylamino)propanoate;methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)quinolin-5-yl]propanoate;methyl 2-[[5-[(2S)-3-methoxy-2-(methylamino)-3-oxopropyl]quinolin-8-yl]carbamoylamino]pyridine-3-carboxylate;methyl (2S)-2-(methylamino)-3-[8-(1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)quinolin-5-yl]propanoate
PubChem CID158227360
Molecular FormulaC117H111F4N21O19
Molecular Weight2191.29 g/mol
Exact Mass2189.83
IUPAC Namemethyl 2-aminopyridine-3-carboxylate;methyl (2S)-3-(8-aminoquinolin-5-yl)-2-(tritylamino)propanoate;methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)quinolin-5-yl]propanoate;methyl 2-[[5-[(2S)-3-methoxy-2-(methylamino)-3-oxopropyl]quinolin-8-yl]carbamoylamino]pyridine-3-carboxylate;methyl (2S)-2-(methylamino)-3-[8-(1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)quinolin-5-yl]propanoate
SMILESCN[C@@H](Cc1ccc(-n2c(=O)c3cccnc3n(C)c2=O)c2ncccc12)C(=O)OC.CN[C@@H](Cc1ccc(NC(=O)Nc2ncccc2C(=O)OC)c2ncccc12)C(=O)OC.COC(=O)[C@H](Cc1ccc(-n2c(=O)c3cccnc3n(C)c2=O)c2ncccc12)NC(=O)c1c(C)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.COC(=O)[C@H](Cc1ccc(N)c2ncccc12)NC(c1ccccc1)(c1ccccc1)c1ccccc1.COC(=O)c1cccnc1N
InChIInChI=1S/C34H30F4N6O6.C32H29N3O2.C22H23N5O5.C22H21N5O4.C7H8N2O2/c1-18-14-20(43-12-13-50-17-26(43)34(36,37)38)16-23(35)27(18)30(45)41-24(32(47)49-3)15-19-8-9-25(28-21(19)6-4-10-39-28)44-31(46)22-7-5-11-40-29(22)42(2)33(44)48;1-37-31(36)29(22-23-19-20-28(33)30-27(23)18-11-21-34-30)35-32(24-12-5-2-6-13-24,25-14-7-3-8-15-25)26-16-9-4-10-17-26;1-23-17(21(29)32-3)12-13-8-9-16(18-14(13)6-4-10-24-18)26-22(30)27-19-15(20(28)31-2)7-5-11-25-19;1-23-16(21(29)31-3)12-13-8-9-17(18-14(13)6-4-10-24-18)27-20(28)15-7-5-11-25-19(15)26(2)22(27)30;1-11-7(10)5-3-2-4-9-6(5)8/h4-11,14,16,24,26H,12-13,15,17H2,1-3H3,(H,41,45);2-21,29,35H,22,33H2,1H3;4-11,17,23H,12H2,1-3H3,(H2,25,26,27,30);4-11,16,23H,12H2,1-3H3;2-4H,1H3,(H2,8,9)/t24-,26+;29-;17-;16-;/m0000./s1
InChIKeyGDYPAKXOGJHDMC-IVULTYHZSA-N
XLogP12.59
TPSA519.75 Ų
H-Bond Donors8
H-Bond Acceptors37
Rotatable Bonds28
Heavy Atoms161
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002191.29
LogP ≤ 512.59
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze methyl 2-aminopyridine-3-carboxylate;methyl (2S)-3-(8-aminoquinolin-5-yl)-2-(tritylamino)propanoate;methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)quinolin-5-yl]propanoate;methyl 2-[[5-[(2S)-3-methoxy-2-(methylamino)-3-oxopropyl]quinolin-8-yl]carbamoylamino]pyridine-3-carboxylate;methyl (2S)-2-(methylamino)-3-[8-(1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)quinolin-5-yl]propanoate with MolForge

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Related Compounds

Emvistegrast
CID 146614402
US11116760, Example 356
CID 146566620
US11116760, Example 406
CID 146566895
US11116760, Example 404
CID 146566933
US11116760, Example 402
CID 146566999
US11116760, Example 399
CID 146567060
US11116760, Example 401
CID 146567104
US11116760, Example 416
CID 146614474
US11116760, Example 409
CID 146614479
US11116760, Example 424
CID 146614482
US11116760, Example 428
CID 146614485
US11116760, Example 429
CID 146614737

Frequently Asked Questions

What is the IUPAC name of methyl 2-aminopyridine-3-carboxylate;methyl (2S)-3-(8-aminoquinolin-5-yl)-2-(tritylamino)propanoate;methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)quinolin-5-yl]propanoate;methyl 2-[[5-[(2S)-3-methoxy-2-(methylamino)-3-oxopropyl]quinolin-8-yl]carbamoylamino]pyridine-3-carboxylate;methyl (2S)-2-(methylamino)-3-[8-(1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)quinolin-5-yl]propanoate?
The IUPAC name of methyl 2-aminopyridine-3-carboxylate;methyl (2S)-3-(8-aminoquinolin-5-yl)-2-(tritylamino)propanoate;methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)quinolin-5-yl]propanoate;methyl 2-[[5-[(2S)-3-methoxy-2-(methylamino)-3-oxopropyl]quinolin-8-yl]carbamoylamino]pyridine-3-carboxylate;methyl (2S)-2-(methylamino)-3-[8-(1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)quinolin-5-yl]propanoate (CID 158227360) is methyl 2-aminopyridine-3-carboxylate;methyl (2S)-3-(8-aminoquinolin-5-yl)-2-(tritylamino)propanoate;methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)quinolin-5-yl]propanoate;methyl 2-[[5-[(2S)-3-methoxy-2-(methylamino)-3-oxopropyl]quinolin-8-yl]carbamoylamino]pyridine-3-carboxylate;methyl (2S)-2-(methylamino)-3-[8-(1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)quinolin-5-yl]propanoate.
What is the SMILES notation for methyl 2-aminopyridine-3-carboxylate;methyl (2S)-3-(8-aminoquinolin-5-yl)-2-(tritylamino)propanoate;methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)quinolin-5-yl]propanoate;methyl 2-[[5-[(2S)-3-methoxy-2-(methylamino)-3-oxopropyl]quinolin-8-yl]carbamoylamino]pyridine-3-carboxylate;methyl (2S)-2-(methylamino)-3-[8-(1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)quinolin-5-yl]propanoate?
The canonical SMILES for methyl 2-aminopyridine-3-carboxylate;methyl (2S)-3-(8-aminoquinolin-5-yl)-2-(tritylamino)propanoate;methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)quinolin-5-yl]propanoate;methyl 2-[[5-[(2S)-3-methoxy-2-(methylamino)-3-oxopropyl]quinolin-8-yl]carbamoylamino]pyridine-3-carboxylate;methyl (2S)-2-(methylamino)-3-[8-(1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)quinolin-5-yl]propanoate is CN[C@@H](Cc1ccc(-n2c(=O)c3cccnc3n(C)c2=O)c2ncccc12)C(=O)OC.CN[C@@H](Cc1ccc(NC(=O)Nc2ncccc2C(=O)OC)c2ncccc12)C(=O)OC.COC(=O)[C@H](Cc1ccc(-n2c(=O)c3cccnc3n(C)c2=O)c2ncccc12)NC(=O)c1c(C)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.COC(=O)[C@H](Cc1ccc(N)c2ncccc12)NC(c1ccccc1)(c1ccccc1)c1ccccc1.COC(=O)c1cccnc1N.
What is the InChIKey of methyl 2-aminopyridine-3-carboxylate;methyl (2S)-3-(8-aminoquinolin-5-yl)-2-(tritylamino)propanoate;methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)quinolin-5-yl]propanoate;methyl 2-[[5-[(2S)-3-methoxy-2-(methylamino)-3-oxopropyl]quinolin-8-yl]carbamoylamino]pyridine-3-carboxylate;methyl (2S)-2-(methylamino)-3-[8-(1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)quinolin-5-yl]propanoate?
The InChIKey is GDYPAKXOGJHDMC-IVULTYHZSA-N. The full InChI is InChI=1S/C34H30F4N6O6.C32H29N3O2.C22H23N5O5.C22H21N5O4.C7H8N2O2/c1-18-14-20(43-12-13-50-17-26(43)34(36,37)38)16-23(35)27(18)30(45)41-24(32(47)49-3)15-19-8-9-25(28-21(19)6-4-10-39-28)44-31(46)22-7-5-11-40-29(22)42(2)33(44)48;1-37-31(36)29(22-23-19-20-28(33)30-27(23)18-11-21-34-30)35-32(24-12-5-2-6-13-24,25-14-7-3-8-15-25)26-16-9-4-10-17-26;1-23-17(21(29)32-3)12-13-8-9-16(18-14(13)6-4-10-24-18)26-22(30)27-19-15(20(28)31-2)7-5-11-25-19;1-23-16(21(29)31-3)12-13-8-9-17(18-14(13)6-4-10-24-18)27-20(28)15-7-5-11-25-19(15)26(2)22(27)30;1-11-7(10)5-3-2-4-9-6(5)8/h4-11,14,16,24,26H,12-13,15,17H2,1-3H3,(H,41,45);2-21,29,35H,22,33H2,1H3;4-11,17,23H,12H2,1-3H3,(H2,25,26,27,30);4-11,16,23H,12H2,1-3H3;2-4H,1H3,(H2,8,9)/t24-,26+;29-;17-;16-;/m0000./s1.
What are the key properties of methyl 2-aminopyridine-3-carboxylate;methyl (2S)-3-(8-aminoquinolin-5-yl)-2-(tritylamino)propanoate;methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)quinolin-5-yl]propanoate;methyl 2-[[5-[(2S)-3-methoxy-2-(methylamino)-3-oxopropyl]quinolin-8-yl]carbamoylamino]pyridine-3-carboxylate;methyl (2S)-2-(methylamino)-3-[8-(1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)quinolin-5-yl]propanoate?
methyl 2-aminopyridine-3-carboxylate;methyl (2S)-3-(8-aminoquinolin-5-yl)-2-(tritylamino)propanoate;methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)quinolin-5-yl]propanoate;methyl 2-[[5-[(2S)-3-methoxy-2-(methylamino)-3-oxopropyl]quinolin-8-yl]carbamoylamino]pyridine-3-carboxylate;methyl (2S)-2-(methylamino)-3-[8-(1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)quinolin-5-yl]propanoate has a molecular weight of 2191.29 g/mol, XLogP of 12.59, 28 rotatable bonds, 8 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-aminopyridine-3-carboxylate;methyl (2S)-3-(8-aminoquinolin-5-yl)-2-(tritylamino)propanoate;methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)quinolin-5-yl]propanoate;methyl 2-[[5-[(2S)-3-methoxy-2-(methylamino)-3-oxopropyl]quinolin-8-yl]carbamoylamino]pyridine-3-carboxylate;methyl (2S)-2-(methylamino)-3-[8-(1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)quinolin-5-yl]propanoate is sourced from PubChem (CID 158227360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).