5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole;6-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]isoquinolin-1-amine;5-methoxy-2-[4-[4-[2-(1H-pyrazol-4-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole;5-methoxy-2-[4-[4-(2-pyridin-4-ylethynyl)pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole

C100H75N27O4 — CID 167585458

About 5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole;6-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]isoquinolin-1-amine;5-methoxy-2-[4-[4-[2-(1H-pyrazol-4-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole;5-methoxy-2-[4-[4-(2-pyridin-4-ylethynyl)pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole

5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole;6-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]isoquinolin-1-amine;5-methoxy-2-[4-[4-[2-(1H-pyrazol-4-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole;5-methoxy-2-[4-[4-(2-pyridin-4-ylethynyl)pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole (PubChem CID 167585458) has the molecular formula C100H75N27O4 and a molecular weight of 1718.88 g/mol. Its IUPAC name is 5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole;6-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]isoquinolin-1-amine;5-methoxy-2-[4-[4-[2-(1H-pyrazol-4-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole;5-methoxy-2-[4-[4-(2-pyridin-4-ylethynyl)pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole.

Molecular Properties

• Compound Name: 5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole;6-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]isoquinolin-1-amine;5-methoxy-2-[4-[4-[2-(1H-pyrazol-4-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole;5-methoxy-2-[4-[4-(2-pyridin-4-ylethynyl)pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole
• PubChem CID: 167585458
• Molecular Formula: C100H75N27O4
• Molecular Weight: 1718.88 g/mol
• Exact Mass: 1717.65
• IUPAC Name: 5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole;6-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]isoquinolin-1-amine;5-methoxy-2-[4-[4-[2-(1H-pyrazol-4-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole;5-methoxy-2-[4-[4-(2-pyridin-4-ylethynyl)pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole
• SMILES: COc1ccc2c(c1)CN(c1nccc(-c3nccc(C#Cc4ccc5[nH]ncc5c4)n3)n1)C2.COc1ccc2c(c1)CN(c1nccc(-c3nccc(C#Cc4ccc5c(N)nccc5c4)n3)n1)C2.COc1ccc2c(c1)CN(c1nccc(-c3nccc(C#Cc4ccncc4)n3)n1)C2.COc1ccc2c(c1)CN(c1nccc(-c3nccc(C#Cc4cn[nH]c4)n3)n1)C2
• InChI: InChI=1S/C28H21N7O.C26H19N7O.C24H18N6O.C22H17N7O/c1-36-23-6-4-20-16-35(17-21(20)15-23)28-32-13-10-25(34-28)27-31-12-9-22(33-27)5-2-18-3-7-24-19(14-18)8-11-30-26(24)29;1-34-22-6-4-18-15-33(16-20(18)13-22)26-28-11-9-24(31-26)25-27-10-8-21(30-25)5-2-17-3-7-23-19(12-17)14-29-32-23;1-31-21-5-3-18-15-30(16-19(18)14-21)24-27-13-9-22(29-24)23-26-12-8-20(28-23)4-2-17-6-10-25-11-7-17;1-30-19-5-3-16-13-29(14-17(16)10-19)22-24-9-7-20(28-22)21-23-8-6-18(27-21)4-2-15-11-25-26-12-15/h3-4,6-15H,16-17H2,1H3,(H2,29,30);3-4,6-14H,15-16H2,1H3,(H,29,32);3,5-14H,15-16H2,1H3;3,5-12H,13-14H2,1H3,(H,25,26)
• InChIKey: HSVZJGIDXGHTQO-UHFFFAOYSA-N
• XLogP: 13.57
• TPSA: 365.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 29
• Rotatable Bonds: 12
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1718.88
LogP ≤ 5	13.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole;6-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]isoquinolin-1-amine;5-methoxy-2-[4-[4-[2-(1H-pyrazol-4-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole;5-methoxy-2-[4-[4-(2-pyridin-4-ylethynyl)pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole?

The IUPAC name of 5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole;6-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]isoquinolin-1-amine;5-methoxy-2-[4-[4-[2-(1H-pyrazol-4-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole;5-methoxy-2-[4-[4-(2-pyridin-4-ylethynyl)pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole (CID 167585458) is 5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole;6-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]isoquinolin-1-amine;5-methoxy-2-[4-[4-[2-(1H-pyrazol-4-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole;5-methoxy-2-[4-[4-(2-pyridin-4-ylethynyl)pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole.

What is the SMILES notation for 5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole;6-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]isoquinolin-1-amine;5-methoxy-2-[4-[4-[2-(1H-pyrazol-4-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole;5-methoxy-2-[4-[4-(2-pyridin-4-ylethynyl)pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole?

The canonical SMILES for 5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole;6-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]isoquinolin-1-amine;5-methoxy-2-[4-[4-[2-(1H-pyrazol-4-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole;5-methoxy-2-[4-[4-(2-pyridin-4-ylethynyl)pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole is COc1ccc2c(c1)CN(c1nccc(-c3nccc(C#Cc4ccc5[nH]ncc5c4)n3)n1)C2.COc1ccc2c(c1)CN(c1nccc(-c3nccc(C#Cc4ccc5c(N)nccc5c4)n3)n1)C2.COc1ccc2c(c1)CN(c1nccc(-c3nccc(C#Cc4ccncc4)n3)n1)C2.COc1ccc2c(c1)CN(c1nccc(-c3nccc(C#Cc4cn[nH]c4)n3)n1)C2.

What is the InChIKey of 5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole;6-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]isoquinolin-1-amine;5-methoxy-2-[4-[4-[2-(1H-pyrazol-4-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole;5-methoxy-2-[4-[4-(2-pyridin-4-ylethynyl)pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole?

The InChIKey is HSVZJGIDXGHTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N7O.C26H19N7O.C24H18N6O.C22H17N7O/c1-36-23-6-4-20-16-35(17-21(20)15-23)28-32-13-10-25(34-28)27-31-12-9-22(33-27)5-2-18-3-7-24-19(14-18)8-11-30-26(24)29;1-34-22-6-4-18-15-33(16-20(18)13-22)26-28-11-9-24(31-26)25-27-10-8-21(30-25)5-2-17-3-7-23-19(12-17)14-29-32-23;1-31-21-5-3-18-15-30(16-19(18)14-21)24-27-13-9-22(29-24)23-26-12-8-20(28-23)4-2-17-6-10-25-11-7-17;1-30-19-5-3-16-13-29(14-17(16)10-19)22-24-9-7-20(28-22)21-23-8-6-18(27-21)4-2-15-11-25-26-12-15/h3-4,6-15H,16-17H2,1H3,(H2,29,30);3-4,6-14H,15-16H2,1H3,(H,29,32);3,5-14H,15-16H2,1H3;3,5-12H,13-14H2,1H3,(H,25,26).

What are the key properties of 5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole;6-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]isoquinolin-1-amine;5-methoxy-2-[4-[4-[2-(1H-pyrazol-4-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole;5-methoxy-2-[4-[4-(2-pyridin-4-ylethynyl)pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole?

5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole;6-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]isoquinolin-1-amine;5-methoxy-2-[4-[4-[2-(1H-pyrazol-4-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole;5-methoxy-2-[4-[4-(2-pyridin-4-ylethynyl)pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole has a molecular weight of 1718.88 g/mol, XLogP of 13.57, 12 rotatable bonds, 3 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole;6-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]isoquinolin-1-amine;5-methoxy-2-[4-[4-[2-(1H-pyrazol-4-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole;5-methoxy-2-[4-[4-(2-pyridin-4-ylethynyl)pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole is sourced from PubChem (CID 167585458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).