N-[(1E)-buta-1,3-dienyl]-N-methylformamide;tert-butyl (2S)-2-[[2-(diethylamino)-5-[methylsulfonyl(propan-2-yl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoate;tert-butyl (2S)-2-[[2-(diethylamino)-5-nitropyrimidin-4-yl]amino]-3-phenylpropanoate;tert-butyl (2S)-2-[[2-(diethylamino)-5-(propan-2-ylamino)pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoate;(2S)-2-[[2-(diethylamino)-5-[methylsulfonyl(propan-2-yl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid

C118H160N30O18S2 — CID 159242619

About N-[(1E)-buta-1,3-dienyl]-N-methylformamide;tert-butyl (2S)-2-[[2-(diethylamino)-5-[methylsulfonyl(propan-2-yl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoate;tert-butyl (2S)-2-[[2-(diethylamino)-5-nitropyrimidin-4-yl]amino]-3-phenylpropanoate;tert-butyl (2S)-2-[[2-(diethylamino)-5-(propan-2-ylamino)pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoate;(2S)-2-[[2-(diethylamino)-5-[methylsulfonyl(propan-2-yl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid

N-[(1E)-buta-1,3-dienyl]-N-methylformamide;tert-butyl (2S)-2-[[2-(diethylamino)-5-[methylsulfonyl(propan-2-yl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoate;tert-butyl (2S)-2-[[2-(diethylamino)-5-nitropyrimidin-4-yl]amino]-3-phenylpropanoate;tert-butyl (2S)-2-[[2-(diethylamino)-5-(propan-2-ylamino)pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoate;(2S)-2-[[2-(diethylamino)-5-[methylsulfonyl(propan-2-yl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid (PubChem CID 159242619) has the molecular formula C118H160N30O18S2 and a molecular weight of 2350.90 g/mol. Its IUPAC name is N-[(1E)-buta-1,3-dienyl]-N-methylformamide;tert-butyl (2S)-2-[[2-(diethylamino)-5-[methylsulfonyl(propan-2-yl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoate;tert-butyl (2S)-2-[[2-(diethylamino)-5-nitropyrimidin-4-yl]amino]-3-phenylpropanoate;tert-butyl (2S)-2-[[2-(diethylamino)-5-(propan-2-ylamino)pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoate;(2S)-2-[[2-(diethylamino)-5-[methylsulfonyl(propan-2-yl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: N-[(1E)-buta-1,3-dienyl]-N-methylformamide;tert-butyl (2S)-2-[[2-(diethylamino)-5-[methylsulfonyl(propan-2-yl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoate;tert-butyl (2S)-2-[[2-(diethylamino)-5-nitropyrimidin-4-yl]amino]-3-phenylpropanoate;tert-butyl (2S)-2-[[2-(diethylamino)-5-(propan-2-ylamino)pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoate;(2S)-2-[[2-(diethylamino)-5-[methylsulfonyl(propan-2-yl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid
• PubChem CID: 159242619
• Molecular Formula: C118H160N30O18S2
• Molecular Weight: 2350.90 g/mol
• Exact Mass: 2349.20
• IUPAC Name: N-[(1E)-buta-1,3-dienyl]-N-methylformamide;tert-butyl (2S)-2-[[2-(diethylamino)-5-[methylsulfonyl(propan-2-yl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoate;tert-butyl (2S)-2-[[2-(diethylamino)-5-nitropyrimidin-4-yl]amino]-3-phenylpropanoate;tert-butyl (2S)-2-[[2-(diethylamino)-5-(propan-2-ylamino)pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoate;(2S)-2-[[2-(diethylamino)-5-[methylsulfonyl(propan-2-yl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid
• SMILES: C=C/C=C/N(C)C=O.CCN(CC)c1ncc(N(C(C)C)S(C)(=O)=O)c(N[C@@H](Cc2ccc(-n3c(=O)n(C)c4cccnc43)cc2)C(=O)O)n1.CCN(CC)c1ncc(N(C(C)C)S(C)(=O)=O)c(N[C@@H](Cc2ccc(-n3c(=O)n(C)c4cccnc43)cc2)C(=O)OC(C)(C)C)n1.CCN(CC)c1ncc(NC(C)C)c(N[C@@H](Cc2ccc(-n3c(=O)n(C)c4cccnc43)cc2)C(=O)OC(C)(C)C)n1.CCN(CC)c1ncc([N+](=O)[O-])c(N[C@@H](Cc2ccccc2)C(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C32H44N8O5S.C31H42N8O3.C28H36N8O5S.C21H29N5O4.C6H9NO/c1-10-38(11-2)30-34-20-26(40(21(3)4)46(9,43)44)27(36-30)35-24(29(41)45-32(5,6)7)19-22-14-16-23(17-15-22)39-28-25(13-12-18-33-28)37(8)31(39)42;1-9-38(10-2)29-33-19-24(34-20(3)4)26(36-29)35-23(28(40)42-31(5,6)7)18-21-13-15-22(16-14-21)39-27-25(12-11-17-32-27)37(8)30(39)41;1-7-34(8-2)27-30-17-23(36(18(3)4)42(6,40)41)24(32-27)31-21(26(37)38)16-19-11-13-20(14-12-19)35-25-22(10-9-15-29-25)33(5)28(35)39;1-6-25(7-2)20-22-14-17(26(28)29)18(24-20)23-16(19(27)30-21(3,4)5)13-15-11-9-8-10-12-15;1-3-4-5-7(2)6-8/h12-18,20-21,24H,10-11,19H2,1-9H3,(H,34,35,36);11-17,19-20,23,34H,9-10,18H2,1-8H3,(H,33,35,36);9-15,17-18,21H,7-8,16H2,1-6H3,(H,37,38)(H,30,31,32);8-12,14,16H,6-7,13H2,1-5H3,(H,22,23,24);3-6H,1H2,2H3/b;;;;5-4+/t24-;23-;21-;16-;/m0000./s1
• InChIKey: KUGZBJARHDGNRL-INXKMLCNSA-N
• XLogP: 15.46
• TPSA: 550.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 43
• Rotatable Bonds: 47
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2350.90
LogP ≤ 5	15.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1E)-buta-1,3-dienyl]-N-methylformamide;tert-butyl (2S)-2-[[2-(diethylamino)-5-[methylsulfonyl(propan-2-yl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoate;tert-butyl (2S)-2-[[2-(diethylamino)-5-nitropyrimidin-4-yl]amino]-3-phenylpropanoate;tert-butyl (2S)-2-[[2-(diethylamino)-5-(propan-2-ylamino)pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoate;(2S)-2-[[2-(diethylamino)-5-[methylsulfonyl(propan-2-yl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid?

The IUPAC name of N-[(1E)-buta-1,3-dienyl]-N-methylformamide;tert-butyl (2S)-2-[[2-(diethylamino)-5-[methylsulfonyl(propan-2-yl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoate;tert-butyl (2S)-2-[[2-(diethylamino)-5-nitropyrimidin-4-yl]amino]-3-phenylpropanoate;tert-butyl (2S)-2-[[2-(diethylamino)-5-(propan-2-ylamino)pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoate;(2S)-2-[[2-(diethylamino)-5-[methylsulfonyl(propan-2-yl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid (CID 159242619) is N-[(1E)-buta-1,3-dienyl]-N-methylformamide;tert-butyl (2S)-2-[[2-(diethylamino)-5-[methylsulfonyl(propan-2-yl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoate;tert-butyl (2S)-2-[[2-(diethylamino)-5-nitropyrimidin-4-yl]amino]-3-phenylpropanoate;tert-butyl (2S)-2-[[2-(diethylamino)-5-(propan-2-ylamino)pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoate;(2S)-2-[[2-(diethylamino)-5-[methylsulfonyl(propan-2-yl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid.

What is the SMILES notation for N-[(1E)-buta-1,3-dienyl]-N-methylformamide;tert-butyl (2S)-2-[[2-(diethylamino)-5-[methylsulfonyl(propan-2-yl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoate;tert-butyl (2S)-2-[[2-(diethylamino)-5-nitropyrimidin-4-yl]amino]-3-phenylpropanoate;tert-butyl (2S)-2-[[2-(diethylamino)-5-(propan-2-ylamino)pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoate;(2S)-2-[[2-(diethylamino)-5-[methylsulfonyl(propan-2-yl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid?

The canonical SMILES for N-[(1E)-buta-1,3-dienyl]-N-methylformamide;tert-butyl (2S)-2-[[2-(diethylamino)-5-[methylsulfonyl(propan-2-yl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoate;tert-butyl (2S)-2-[[2-(diethylamino)-5-nitropyrimidin-4-yl]amino]-3-phenylpropanoate;tert-butyl (2S)-2-[[2-(diethylamino)-5-(propan-2-ylamino)pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoate;(2S)-2-[[2-(diethylamino)-5-[methylsulfonyl(propan-2-yl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid is C=C/C=C/N(C)C=O.CCN(CC)c1ncc(N(C(C)C)S(C)(=O)=O)c(N[C@@H](Cc2ccc(-n3c(=O)n(C)c4cccnc43)cc2)C(=O)O)n1.CCN(CC)c1ncc(N(C(C)C)S(C)(=O)=O)c(N[C@@H](Cc2ccc(-n3c(=O)n(C)c4cccnc43)cc2)C(=O)OC(C)(C)C)n1.CCN(CC)c1ncc(NC(C)C)c(N[C@@H](Cc2ccc(-n3c(=O)n(C)c4cccnc43)cc2)C(=O)OC(C)(C)C)n1.CCN(CC)c1ncc([N+](=O)[O-])c(N[C@@H](Cc2ccccc2)C(=O)OC(C)(C)C)n1.

What is the InChIKey of N-[(1E)-buta-1,3-dienyl]-N-methylformamide;tert-butyl (2S)-2-[[2-(diethylamino)-5-[methylsulfonyl(propan-2-yl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoate;tert-butyl (2S)-2-[[2-(diethylamino)-5-nitropyrimidin-4-yl]amino]-3-phenylpropanoate;tert-butyl (2S)-2-[[2-(diethylamino)-5-(propan-2-ylamino)pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoate;(2S)-2-[[2-(diethylamino)-5-[methylsulfonyl(propan-2-yl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid?

The InChIKey is KUGZBJARHDGNRL-INXKMLCNSA-N. The full InChI is InChI=1S/C32H44N8O5S.C31H42N8O3.C28H36N8O5S.C21H29N5O4.C6H9NO/c1-10-38(11-2)30-34-20-26(40(21(3)4)46(9,43)44)27(36-30)35-24(29(41)45-32(5,6)7)19-22-14-16-23(17-15-22)39-28-25(13-12-18-33-28)37(8)31(39)42;1-9-38(10-2)29-33-19-24(34-20(3)4)26(36-29)35-23(28(40)42-31(5,6)7)18-21-13-15-22(16-14-21)39-27-25(12-11-17-32-27)37(8)30(39)41;1-7-34(8-2)27-30-17-23(36(18(3)4)42(6,40)41)24(32-27)31-21(26(37)38)16-19-11-13-20(14-12-19)35-25-22(10-9-15-29-25)33(5)28(35)39;1-6-25(7-2)20-22-14-17(26(28)29)18(24-20)23-16(19(27)30-21(3,4)5)13-15-11-9-8-10-12-15;1-3-4-5-7(2)6-8/h12-18,20-21,24H,10-11,19H2,1-9H3,(H,34,35,36);11-17,19-20,23,34H,9-10,18H2,1-8H3,(H,33,35,36);9-15,17-18,21H,7-8,16H2,1-6H3,(H,37,38)(H,30,31,32);8-12,14,16H,6-7,13H2,1-5H3,(H,22,23,24);3-6H,1H2,2H3/b;;;;5-4+/t24-;23-;21-;16-;/m0000./s1.

What are the key properties of N-[(1E)-buta-1,3-dienyl]-N-methylformamide;tert-butyl (2S)-2-[[2-(diethylamino)-5-[methylsulfonyl(propan-2-yl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoate;tert-butyl (2S)-2-[[2-(diethylamino)-5-nitropyrimidin-4-yl]amino]-3-phenylpropanoate;tert-butyl (2S)-2-[[2-(diethylamino)-5-(propan-2-ylamino)pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoate;(2S)-2-[[2-(diethylamino)-5-[methylsulfonyl(propan-2-yl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid?

N-[(1E)-buta-1,3-dienyl]-N-methylformamide;tert-butyl (2S)-2-[[2-(diethylamino)-5-[methylsulfonyl(propan-2-yl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoate;tert-butyl (2S)-2-[[2-(diethylamino)-5-nitropyrimidin-4-yl]amino]-3-phenylpropanoate;tert-butyl (2S)-2-[[2-(diethylamino)-5-(propan-2-ylamino)pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoate;(2S)-2-[[2-(diethylamino)-5-[methylsulfonyl(propan-2-yl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid has a molecular weight of 2350.90 g/mol, XLogP of 15.46, 47 rotatable bonds, 6 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1E)-buta-1,3-dienyl]-N-methylformamide;tert-butyl (2S)-2-[[2-(diethylamino)-5-[methylsulfonyl(propan-2-yl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoate;tert-butyl (2S)-2-[[2-(diethylamino)-5-nitropyrimidin-4-yl]amino]-3-phenylpropanoate;tert-butyl (2S)-2-[[2-(diethylamino)-5-(propan-2-ylamino)pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoate;(2S)-2-[[2-(diethylamino)-5-[methylsulfonyl(propan-2-yl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid is sourced from PubChem (CID 159242619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).