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-iodopyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate

C42H46IN11O6 — CID 158640367

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-iodopyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate

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-iodopyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (PubChem CID 158640367) has the molecular formula C42H46IN11O6 and a molecular weight of 927.80 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-iodopyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: 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-iodopyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
• PubChem CID: 158640367
• Molecular Formula: C42H46IN11O6
• Molecular Weight: 927.80 g/mol
• Exact Mass: 927.27
• IUPAC Name: 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-iodopyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
• SMILES: Cn1c(-c2nc(N)ncc2C#Cc2cccc(N)c2)cc2c1CCN(C(=O)OC(C)(C)C)C2=O.Cn1c(-c2nc(N)ncc2I)cc2c1CCN(C(=O)OC(C)(C)C)C2=O
• InChI: InChI=1S/C25H26N6O3.C17H20IN5O3/c1-25(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;1-17(2,3)26-16(25)23-6-5-11-9(14(23)24)7-12(22(11)4)13-10(18)8-20-15(19)21-13/h5-7,12-14H,10-11,26H2,1-4H3,(H2,27,28,29);7-8H,5-6H2,1-4H3,(H2,19,20,21)
• InChIKey: IAHMJCBUIBCTPD-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 232.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 2
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.80
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-[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-iodopyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?

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-iodopyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (CID 158640367) 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-iodopyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate.

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-iodopyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?

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-iodopyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is Cn1c(-c2nc(N)ncc2C#Cc2cccc(N)c2)cc2c1CCN(C(=O)OC(C)(C)C)C2=O.Cn1c(-c2nc(N)ncc2I)cc2c1CCN(C(=O)OC(C)(C)C)C2=O.

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-iodopyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?

The InChIKey is IAHMJCBUIBCTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3.C17H20IN5O3/c1-25(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;1-17(2,3)26-16(25)23-6-5-11-9(14(23)24)7-12(22(11)4)13-10(18)8-20-15(19)21-13/h5-7,12-14H,10-11,26H2,1-4H3,(H2,27,28,29);7-8H,5-6H2,1-4H3,(H2,19,20,21).

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-iodopyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?

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-iodopyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate has a molecular weight of 927.80 g/mol, XLogP of 5.58, 2 rotatable bonds, 3 hydrogen bond donors, and 15 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-iodopyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 158640367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).