tert-butyl 2-(2-amino-5-ethynylpyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-[2-amino-5-[2-[3-[2-oxo-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]ethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;2-(3-iodophenyl)-N-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide

C84H95F6IN16O8 — CID 157300328

About tert-butyl 2-(2-amino-5-ethynylpyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-[2-amino-5-[2-[3-[2-oxo-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]ethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;2-(3-iodophenyl)-N-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide

tert-butyl 2-(2-amino-5-ethynylpyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-[2-amino-5-[2-[3-[2-oxo-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]ethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;2-(3-iodophenyl)-N-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 157300328) has the molecular formula C84H95F6IN16O8 and a molecular weight of 1697.68 g/mol. Its IUPAC name is tert-butyl 2-(2-amino-5-ethynylpyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-[2-amino-5-[2-[3-[2-oxo-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]ethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;2-(3-iodophenyl)-N-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: tert-butyl 2-(2-amino-5-ethynylpyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-[2-amino-5-[2-[3-[2-oxo-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]ethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;2-(3-iodophenyl)-N-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 157300328
• Molecular Formula: C84H95F6IN16O8
• Molecular Weight: 1697.68 g/mol
• Exact Mass: 1696.65
• IUPAC Name: tert-butyl 2-(2-amino-5-ethynylpyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-[2-amino-5-[2-[3-[2-oxo-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]ethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;2-(3-iodophenyl)-N-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
• SMILES: C#Cc1cnc(N)nc1-c1cc2c(n1C)CCN(C(=O)OC(C)(C)C)C2=O.CCCN1CCN(Cc2ccc(NC(=O)Cc3cccc(C#Cc4cnc(N)nc4-c4cc5c(n4C)CCN(C(=O)OC(C)(C)C)C5=O)c3)cc2C(F)(F)F)CC1.CCCN1CCN(Cc2ccc(NC(=O)Cc3cccc(I)c3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C42H47F3N8O4.C23H27F3IN3O.C19H21N5O3/c1-6-15-51-17-19-52(20-18-51)26-30-12-13-31(23-33(30)42(43,44)45)48-36(54)22-28-9-7-8-27(21-28)10-11-29-25-47-39(46)49-37(29)35-24-32-34(50(35)5)14-16-53(38(32)55)40(56)57-41(2,3)4;1-2-8-29-9-11-30(12-10-29)16-18-6-7-20(15-21(18)23(24,25)26)28-22(31)14-17-4-3-5-19(27)13-17;1-6-11-10-21-17(20)22-15(11)14-9-12-13(23(14)5)7-8-24(16(12)25)18(26)27-19(2,3)4/h7-9,12-13,21,23-25H,6,14-20,22,26H2,1-5H3,(H,48,54)(H2,46,47,49);3-7,13,15H,2,8-12,14,16H2,1H3,(H,28,31);1,9-10H,7-8H2,2-5H3,(H2,20,21,22)
• InChIKey: BBVCNYLUJHOLEZ-UHFFFAOYSA-N
• XLogP: 13.12
• TPSA: 277.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1697.68
LogP ≤ 5	13.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-amino-5-ethynylpyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-[2-amino-5-[2-[3-[2-oxo-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]ethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;2-(3-iodophenyl)-N-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of tert-butyl 2-(2-amino-5-ethynylpyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-[2-amino-5-[2-[3-[2-oxo-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]ethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;2-(3-iodophenyl)-N-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide (CID 157300328) is tert-butyl 2-(2-amino-5-ethynylpyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-[2-amino-5-[2-[3-[2-oxo-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]ethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;2-(3-iodophenyl)-N-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for tert-butyl 2-(2-amino-5-ethynylpyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-[2-amino-5-[2-[3-[2-oxo-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]ethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;2-(3-iodophenyl)-N-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for tert-butyl 2-(2-amino-5-ethynylpyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-[2-amino-5-[2-[3-[2-oxo-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]ethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;2-(3-iodophenyl)-N-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide is C#Cc1cnc(N)nc1-c1cc2c(n1C)CCN(C(=O)OC(C)(C)C)C2=O.CCCN1CCN(Cc2ccc(NC(=O)Cc3cccc(C#Cc4cnc(N)nc4-c4cc5c(n4C)CCN(C(=O)OC(C)(C)C)C5=O)c3)cc2C(F)(F)F)CC1.CCCN1CCN(Cc2ccc(NC(=O)Cc3cccc(I)c3)cc2C(F)(F)F)CC1.

What is the InChIKey of tert-butyl 2-(2-amino-5-ethynylpyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-[2-amino-5-[2-[3-[2-oxo-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]ethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;2-(3-iodophenyl)-N-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?

The InChIKey is BBVCNYLUJHOLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47F3N8O4.C23H27F3IN3O.C19H21N5O3/c1-6-15-51-17-19-52(20-18-51)26-30-12-13-31(23-33(30)42(43,44)45)48-36(54)22-28-9-7-8-27(21-28)10-11-29-25-47-39(46)49-37(29)35-24-32-34(50(35)5)14-16-53(38(32)55)40(56)57-41(2,3)4;1-2-8-29-9-11-30(12-10-29)16-18-6-7-20(15-21(18)23(24,25)26)28-22(31)14-17-4-3-5-19(27)13-17;1-6-11-10-21-17(20)22-15(11)14-9-12-13(23(14)5)7-8-24(16(12)25)18(26)27-19(2,3)4/h7-9,12-13,21,23-25H,6,14-20,22,26H2,1-5H3,(H,48,54)(H2,46,47,49);3-7,13,15H,2,8-12,14,16H2,1H3,(H,28,31);1,9-10H,7-8H2,2-5H3,(H2,20,21,22).

What are the key properties of tert-butyl 2-(2-amino-5-ethynylpyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-[2-amino-5-[2-[3-[2-oxo-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]ethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;2-(3-iodophenyl)-N-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?

tert-butyl 2-(2-amino-5-ethynylpyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-[2-amino-5-[2-[3-[2-oxo-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]ethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;2-(3-iodophenyl)-N-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 1697.68 g/mol, XLogP of 13.12, 16 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(2-amino-5-ethynylpyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-[2-amino-5-[2-[3-[2-oxo-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]ethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;2-(3-iodophenyl)-N-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 157300328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).