tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoate;tert-butyl (2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate;deuterio(iodo)methane;(2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid;iodomethane

C115H140F12I2N28O11 — CID 161409446

About tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoate;tert-butyl (2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate;deuterio(iodo)methane;(2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid;iodomethane

tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoate;tert-butyl (2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate;deuterio(iodo)methane;(2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid;iodomethane (PubChem CID 161409446) has the molecular formula C115H140F12I2N28O11 and a molecular weight of 2573.36 g/mol. Its IUPAC name is tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoate;tert-butyl (2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate;deuterio(iodo)methane;(2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid;iodomethane.

Molecular Properties

• Compound Name: tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoate;tert-butyl (2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate;deuterio(iodo)methane;(2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid;iodomethane
• PubChem CID: 161409446
• Molecular Formula: C115H140F12I2N28O11
• Molecular Weight: 2573.36 g/mol
• Exact Mass: 2571.92
• IUPAC Name: tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoate;tert-butyl (2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate;deuterio(iodo)methane;(2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid;iodomethane
• SMILES: CCN(CC)c1ncc(CC(F)(F)F)c(N[C@@H](Cc2ccc(-n3c(=O)[nH]c4cccnc43)cc2)C(=O)OC(C)(C)C)n1.CCN(CC)c1ncc(CC(F)(F)F)c(N[C@@H](Cc2ccc(-n3c(=O)n(C)c4cccnc43)cc2)C(=O)O)n1.CCN(CC)c1ncc(CC(F)(F)F)c(N[C@@H](Cc2ccc(-n3c(=O)n(C)c4cccnc43)cc2)C(=O)OC(C)(C)C)n1.CCN(CC)c1ncc(CC(F)(F)F)c(N[C@@H](Cc2ccc(Nc3ncccc3N)cc2)C(=O)OC(C)(C)C)n1.CI.[2H]CI
• InChI: InChI=1S/C30H36F3N7O3.C29H34F3N7O3.C28H36F3N7O2.C26H28F3N7O3.2CH3I/c1-7-39(8-2)27-35-18-20(17-30(31,32)33)24(37-27)36-22(26(41)43-29(3,4)5)16-19-11-13-21(14-12-19)40-25-23(10-9-15-34-25)38(6)28(40)42;1-6-38(7-2)26-34-17-19(16-29(30,31)32)23(37-26)35-22(25(40)42-28(3,4)5)15-18-10-12-20(13-11-18)39-24-21(36-27(39)41)9-8-14-33-24;1-6-38(7-2)26-34-17-19(16-28(29,30)31)23(37-26)36-22(25(39)40-27(3,4)5)15-18-10-12-20(13-11-18)35-24-21(32)9-8-14-33-24;1-4-35(5-2)24-31-15-17(14-26(27,28)29)21(33-24)32-19(23(37)38)13-16-8-10-18(11-9-16)36-22-20(7-6-12-30-22)34(3)25(36)39;2*1-2/h9-15,18,22H,7-8,16-17H2,1-6H3,(H,35,36,37);8-14,17,22H,6-7,15-16H2,1-5H3,(H,36,41)(H,34,35,37);8-14,17,22H,6-7,15-16,32H2,1-5H3,(H,33,35)(H,34,36,37);6-12,15,19H,4-5,13-14H2,1-3H3,(H,37,38)(H,31,32,33);2*1H3/t3*22-;19-;;/m0000../s1/i;;;;1D
• InChIKey: VVGSVJCVBLPWIN-NERURLAJSA-N
• XLogP: 20.84
• TPSA: 461.66 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 37
• Rotatable Bonds: 41
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2573.36
LogP ≤ 5	20.84
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoate;tert-butyl (2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate;deuterio(iodo)methane;(2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid;iodomethane?

The IUPAC name of tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoate;tert-butyl (2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate;deuterio(iodo)methane;(2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid;iodomethane (CID 161409446) is tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoate;tert-butyl (2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate;deuterio(iodo)methane;(2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid;iodomethane.

What is the SMILES notation for tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoate;tert-butyl (2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate;deuterio(iodo)methane;(2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid;iodomethane?

The canonical SMILES for tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoate;tert-butyl (2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate;deuterio(iodo)methane;(2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid;iodomethane is CCN(CC)c1ncc(CC(F)(F)F)c(N[C@@H](Cc2ccc(-n3c(=O)[nH]c4cccnc43)cc2)C(=O)OC(C)(C)C)n1.CCN(CC)c1ncc(CC(F)(F)F)c(N[C@@H](Cc2ccc(-n3c(=O)n(C)c4cccnc43)cc2)C(=O)O)n1.CCN(CC)c1ncc(CC(F)(F)F)c(N[C@@H](Cc2ccc(-n3c(=O)n(C)c4cccnc43)cc2)C(=O)OC(C)(C)C)n1.CCN(CC)c1ncc(CC(F)(F)F)c(N[C@@H](Cc2ccc(Nc3ncccc3N)cc2)C(=O)OC(C)(C)C)n1.CI.[2H]CI.

What is the InChIKey of tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoate;tert-butyl (2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate;deuterio(iodo)methane;(2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid;iodomethane?

The InChIKey is VVGSVJCVBLPWIN-NERURLAJSA-N. The full InChI is InChI=1S/C30H36F3N7O3.C29H34F3N7O3.C28H36F3N7O2.C26H28F3N7O3.2CH3I/c1-7-39(8-2)27-35-18-20(17-30(31,32)33)24(37-27)36-22(26(41)43-29(3,4)5)16-19-11-13-21(14-12-19)40-25-23(10-9-15-34-25)38(6)28(40)42;1-6-38(7-2)26-34-17-19(16-29(30,31)32)23(37-26)35-22(25(40)42-28(3,4)5)15-18-10-12-20(13-11-18)39-24-21(36-27(39)41)9-8-14-33-24;1-6-38(7-2)26-34-17-19(16-28(29,30)31)23(37-26)36-22(25(39)40-27(3,4)5)15-18-10-12-20(13-11-18)35-24-21(32)9-8-14-33-24;1-4-35(5-2)24-31-15-17(14-26(27,28)29)21(33-24)32-19(23(37)38)13-16-8-10-18(11-9-16)36-22-20(7-6-12-30-22)34(3)25(36)39;2*1-2/h9-15,18,22H,7-8,16-17H2,1-6H3,(H,35,36,37);8-14,17,22H,6-7,15-16H2,1-5H3,(H,36,41)(H,34,35,37);8-14,17,22H,6-7,15-16,32H2,1-5H3,(H,33,35)(H,34,36,37);6-12,15,19H,4-5,13-14H2,1-3H3,(H,37,38)(H,31,32,33);2*1H3/t3*22-;19-;;/m0000../s1/i;;;;1D;.

What are the key properties of tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoate;tert-butyl (2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate;deuterio(iodo)methane;(2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid;iodomethane?

tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoate;tert-butyl (2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate;deuterio(iodo)methane;(2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid;iodomethane has a molecular weight of 2573.36 g/mol, XLogP of 20.84, 41 rotatable bonds, 8 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoate;tert-butyl (2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate;deuterio(iodo)methane;(2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid;iodomethane is sourced from PubChem (CID 161409446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).