tert-butyl 2-[2-amino-5-[2-(3-aminophenyl)ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-[2-amino-5-[2-[3-[[4-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;4-(trifluoromethyl)benzoyl chloride

C66H59ClF6N12O8 — CID 157436718

IUPACtert-butyl 2-[2-amino-5-[2-(3-aminophenyl)ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-[2-amino-5-[2-[3-[[4-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;4-(trifluoromethyl)benzoyl chloride
SMILESCn1c(-c2nc(N)ncc2C#Cc2cccc(N)c2)cc2c1CCN(C(=O)OC(C)(C)C)C2=O.Cn1c(-c2nc(N)ncc2C#Cc2cccc(NC(=O)c3ccc(C(F)(F)F)cc3)c2)cc2c1CCN(C(=O)OC(C)(C)C)C2=O.O=C(Cl)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C33H29F3N6O4.C25H26N6O3.C8H4ClF3O/c1-32(2,3)46-31(45)42-15-14-25-24(29(42)44)17-26(41(25)4)27-21(18-38-30(37)40-27)9-8-19-6-5-7-23(16-19)39-28(43)20-10-12-22(13-11-20)33(34,35)36;1-25(2,3)34-24(33)31-11-10-19-18(22(31)32)13-20(30(19)4)21-16(14-28-23(27)29-21)9-8-15-6-5-7-17(26)12-15;9-7(13)5-1-3-6(4-2-5)8(10,11)12/h5-7,10-13,16-18H,14-15H2,1-4H3,(H,39,43)(H2,37,38,40);5-7,12-14H,10-11,26H2,1-4H3,(H2,27,28,29);1-4H
InChIKeyBRERPBVTXORVOD-UHFFFAOYSA-N
MW1297.71 g/mol
LogP11.73
Rot. Bonds5

About tert-butyl 2-[2-amino-5-[2-(3-aminophenyl)ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-[2-amino-5-[2-[3-[[4-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;4-(trifluoromethyl)benzoyl chloride

tert-butyl 2-[2-amino-5-[2-(3-aminophenyl)ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-[2-amino-5-[2-[3-[[4-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;4-(trifluoromethyl)benzoyl chloride (PubChem CID 157436718) has the molecular formula C66H59ClF6N12O8 and a molecular weight of 1297.71 g/mol. Its IUPAC name is tert-butyl 2-[2-amino-5-[2-(3-aminophenyl)ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-[2-amino-5-[2-[3-[[4-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;4-(trifluoromethyl)benzoyl chloride.

Molecular Properties

Compound Nametert-butyl 2-[2-amino-5-[2-(3-aminophenyl)ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-[2-amino-5-[2-[3-[[4-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;4-(trifluoromethyl)benzoyl chloride
PubChem CID157436718
Molecular FormulaC66H59ClF6N12O8
Molecular Weight1297.71 g/mol
Exact Mass1296.42
IUPAC Nametert-butyl 2-[2-amino-5-[2-(3-aminophenyl)ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-[2-amino-5-[2-[3-[[4-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;4-(trifluoromethyl)benzoyl chloride
SMILESCn1c(-c2nc(N)ncc2C#Cc2cccc(N)c2)cc2c1CCN(C(=O)OC(C)(C)C)C2=O.Cn1c(-c2nc(N)ncc2C#Cc2cccc(NC(=O)c3ccc(C(F)(F)F)cc3)c2)cc2c1CCN(C(=O)OC(C)(C)C)C2=O.O=C(Cl)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C33H29F3N6O4.C25H26N6O3.C8H4ClF3O/c1-32(2,3)46-31(45)42-15-14-25-24(29(42)44)17-26(41(25)4)27-21(18-38-30(37)40-27)9-8-19-6-5-7-23(16-19)39-28(43)20-10-12-22(13-11-20)33(34,35)36;1-25(2,3)34-24(33)31-11-10-19-18(22(31)32)13-20(30(19)4)21-16(14-28-23(27)29-21)9-8-15-6-5-7-17(26)12-15;9-7(13)5-1-3-6(4-2-5)8(10,11)12/h5-7,10-13,16-18H,14-15H2,1-4H3,(H,39,43)(H2,37,38,40);5-7,12-14H,10-11,26H2,1-4H3,(H2,27,28,29);1-4H
InChIKeyBRERPBVTXORVOD-UHFFFAOYSA-N
XLogP11.73
TPSA278.87 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds5
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001297.71
LogP ≤ 511.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-amino-5-[2-(3-aminophenyl)ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-[2-amino-5-[2-[3-[[4-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;4-(trifluoromethyl)benzoyl chloride?
The IUPAC name of tert-butyl 2-[2-amino-5-[2-(3-aminophenyl)ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-[2-amino-5-[2-[3-[[4-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;4-(trifluoromethyl)benzoyl chloride (CID 157436718) is tert-butyl 2-[2-amino-5-[2-(3-aminophenyl)ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-[2-amino-5-[2-[3-[[4-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;4-(trifluoromethyl)benzoyl chloride.
What is the SMILES notation for tert-butyl 2-[2-amino-5-[2-(3-aminophenyl)ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-[2-amino-5-[2-[3-[[4-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;4-(trifluoromethyl)benzoyl chloride?
The canonical SMILES for tert-butyl 2-[2-amino-5-[2-(3-aminophenyl)ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-[2-amino-5-[2-[3-[[4-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;4-(trifluoromethyl)benzoyl chloride is Cn1c(-c2nc(N)ncc2C#Cc2cccc(N)c2)cc2c1CCN(C(=O)OC(C)(C)C)C2=O.Cn1c(-c2nc(N)ncc2C#Cc2cccc(NC(=O)c3ccc(C(F)(F)F)cc3)c2)cc2c1CCN(C(=O)OC(C)(C)C)C2=O.O=C(Cl)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl 2-[2-amino-5-[2-(3-aminophenyl)ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-[2-amino-5-[2-[3-[[4-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;4-(trifluoromethyl)benzoyl chloride?
The InChIKey is BRERPBVTXORVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F3N6O4.C25H26N6O3.C8H4ClF3O/c1-32(2,3)46-31(45)42-15-14-25-24(29(42)44)17-26(41(25)4)27-21(18-38-30(37)40-27)9-8-19-6-5-7-23(16-19)39-28(43)20-10-12-22(13-11-20)33(34,35)36;1-25(2,3)34-24(33)31-11-10-19-18(22(31)32)13-20(30(19)4)21-16(14-28-23(27)29-21)9-8-15-6-5-7-17(26)12-15;9-7(13)5-1-3-6(4-2-5)8(10,11)12/h5-7,10-13,16-18H,14-15H2,1-4H3,(H,39,43)(H2,37,38,40);5-7,12-14H,10-11,26H2,1-4H3,(H2,27,28,29);1-4H.
What are the key properties of tert-butyl 2-[2-amino-5-[2-(3-aminophenyl)ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-[2-amino-5-[2-[3-[[4-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;4-(trifluoromethyl)benzoyl chloride?
tert-butyl 2-[2-amino-5-[2-(3-aminophenyl)ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-[2-amino-5-[2-[3-[[4-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;4-(trifluoromethyl)benzoyl chloride has a molecular weight of 1297.71 g/mol, XLogP of 11.73, 5 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-amino-5-[2-(3-aminophenyl)ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-[2-amino-5-[2-[3-[[4-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;4-(trifluoromethyl)benzoyl chloride is sourced from PubChem (CID 157436718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).