6-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]-3H-1-benzofuran-2-one

C26H20N6O3 — CID 71553965

IUPAC6-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]-3H-1-benzofuran-2-one
SMILESCOc1cnc(-c2nn(Cc3ccc4c(c3)OC(=O)C4)c3ccccc23)nc1Nc1ccncc1
InChIInChI=1S/C26H20N6O3/c1-34-22-14-28-26(30-25(22)29-18-8-10-27-11-9-18)24-19-4-2-3-5-20(19)32(31-24)15-16-6-7-17-13-23(33)35-21(17)12-16/h2-12,14H,13,15H2,1H3,(H,27,28,29,30)
InChIKeyGGKSQPCLIYZTKR-UHFFFAOYSA-N
MW464.49 g/mol
LogP4.15
Rot. Bonds6

About 6-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]-3H-1-benzofuran-2-one

6-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]-3H-1-benzofuran-2-one (PubChem CID 71553965) has the molecular formula C26H20N6O3 and a molecular weight of 464.49 g/mol. Its IUPAC name is 6-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name6-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]-3H-1-benzofuran-2-one
PubChem CID71553965
Molecular FormulaC26H20N6O3
Molecular Weight464.49 g/mol
Exact Mass464.16
IUPAC Name6-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]-3H-1-benzofuran-2-one
SMILESCOc1cnc(-c2nn(Cc3ccc4c(c3)OC(=O)C4)c3ccccc23)nc1Nc1ccncc1
InChIInChI=1S/C26H20N6O3/c1-34-22-14-28-26(30-25(22)29-18-8-10-27-11-9-18)24-19-4-2-3-5-20(19)32(31-24)15-16-6-7-17-13-23(33)35-21(17)12-16/h2-12,14H,13,15H2,1H3,(H,27,28,29,30)
InChIKeyGGKSQPCLIYZTKR-UHFFFAOYSA-N
XLogP4.15
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]-3H-1-benzofuran-2-one?
The IUPAC name of 6-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]-3H-1-benzofuran-2-one (CID 71553965) is 6-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]-3H-1-benzofuran-2-one.
What is the SMILES notation for 6-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]-3H-1-benzofuran-2-one?
The canonical SMILES for 6-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]-3H-1-benzofuran-2-one is COc1cnc(-c2nn(Cc3ccc4c(c3)OC(=O)C4)c3ccccc23)nc1Nc1ccncc1.
What is the InChIKey of 6-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]-3H-1-benzofuran-2-one?
The InChIKey is GGKSQPCLIYZTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N6O3/c1-34-22-14-28-26(30-25(22)29-18-8-10-27-11-9-18)24-19-4-2-3-5-20(19)32(31-24)15-16-6-7-17-13-23(33)35-21(17)12-16/h2-12,14H,13,15H2,1H3,(H,27,28,29,30).
What are the key properties of 6-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]-3H-1-benzofuran-2-one?
6-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]-3H-1-benzofuran-2-one has a molecular weight of 464.49 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]-3H-1-benzofuran-2-one is sourced from PubChem (CID 71553965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).