2-[3-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]-2-methylpropanoic acid

C28H26N6O3 — CID 89487718

About 2-[3-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]-2-methylpropanoic acid

2-[3-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]-2-methylpropanoic acid (PubChem CID 89487718) has the molecular formula C28H26N6O3 and a molecular weight of 494.56 g/mol. Its IUPAC name is 2-[3-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[3-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]-2-methylpropanoic acid
• PubChem CID: 89487718
• Molecular Formula: C28H26N6O3
• Molecular Weight: 494.56 g/mol
• Exact Mass: 494.21
• IUPAC Name: 2-[3-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]-2-methylpropanoic acid
• SMILES: COc1cnc(-c2nn(Cc3cccc(C(C)(C)C(=O)O)c3)c3ccccc23)nc1Nc1ccncc1
• InChI: InChI=1S/C28H26N6O3/c1-28(2,27(35)36)19-8-6-7-18(15-19)17-34-22-10-5-4-9-21(22)24(33-34)26-30-16-23(37-3)25(32-26)31-20-11-13-29-14-12-20/h4-16H,17H2,1-3H3,(H,35,36)(H,29,30,31,32)
• InChIKey: BASLPYZSLNAXJI-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 115.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.56
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]-2-methylpropanoic acid?

The IUPAC name of 2-[3-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]-2-methylpropanoic acid (CID 89487718) is 2-[3-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[3-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]-2-methylpropanoic acid?

The canonical SMILES for 2-[3-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]-2-methylpropanoic acid is COc1cnc(-c2nn(Cc3cccc(C(C)(C)C(=O)O)c3)c3ccccc23)nc1Nc1ccncc1.

What is the InChIKey of 2-[3-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]-2-methylpropanoic acid?

The InChIKey is BASLPYZSLNAXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O3/c1-28(2,27(35)36)19-8-6-7-18(15-19)17-34-22-10-5-4-9-21(22)24(33-34)26-30-16-23(37-3)25(32-26)31-20-11-13-29-14-12-20/h4-16H,17H2,1-3H3,(H,35,36)(H,29,30,31,32).

What are the key properties of 2-[3-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]-2-methylpropanoic acid?

2-[3-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]-2-methylpropanoic acid has a molecular weight of 494.56 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 89487718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).