2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-5-(2-pyrrolidin-1-ylethoxy)-3H-isoindol-1-one

C28H28FN7O3 — CID 164626128

IUPAC2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-5-(2-pyrrolidin-1-ylethoxy)-3H-isoindol-1-one
SMILESO=C1c2ccc(OCCN3CCCC3)cc2CN1c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIInChI=1S/C28H28FN7O3/c29-23-5-6-25-21(7-11-39-25)22(23)14-30-28-31-15-24(26-33-32-17-36(26)28)35-16-18-13-19(3-4-20(18)27(35)37)38-12-10-34-8-1-2-9-34/h3-6,13,15,17H,1-2,7-12,14,16H2,(H,30,31)
InChIKeyPNKWXDGDZUKQSS-UHFFFAOYSA-N
MW529.58 g/mol
LogP3.45
Rot. Bonds8

About 2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-5-(2-pyrrolidin-1-ylethoxy)-3H-isoindol-1-one

2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-5-(2-pyrrolidin-1-ylethoxy)-3H-isoindol-1-one (PubChem CID 164626128) has the molecular formula C28H28FN7O3 and a molecular weight of 529.58 g/mol. Its IUPAC name is 2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-5-(2-pyrrolidin-1-ylethoxy)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-5-(2-pyrrolidin-1-ylethoxy)-3H-isoindol-1-one
PubChem CID164626128
Molecular FormulaC28H28FN7O3
Molecular Weight529.58 g/mol
Exact Mass529.22
IUPAC Name2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-5-(2-pyrrolidin-1-ylethoxy)-3H-isoindol-1-one
SMILESO=C1c2ccc(OCCN3CCCC3)cc2CN1c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIInChI=1S/C28H28FN7O3/c29-23-5-6-25-21(7-11-39-25)22(23)14-30-28-31-15-24(26-33-32-17-36(26)28)35-16-18-13-19(3-4-20(18)27(35)37)38-12-10-34-8-1-2-9-34/h3-6,13,15,17H,1-2,7-12,14,16H2,(H,30,31)
InChIKeyPNKWXDGDZUKQSS-UHFFFAOYSA-N
XLogP3.45
TPSA97.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.58
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-5-(2-pyrrolidin-1-ylethoxy)-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-5-(2-pyrrolidin-1-ylethoxy)-3H-isoindol-1-one?
The IUPAC name of 2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-5-(2-pyrrolidin-1-ylethoxy)-3H-isoindol-1-one (CID 164626128) is 2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-5-(2-pyrrolidin-1-ylethoxy)-3H-isoindol-1-one.
What is the SMILES notation for 2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-5-(2-pyrrolidin-1-ylethoxy)-3H-isoindol-1-one?
The canonical SMILES for 2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-5-(2-pyrrolidin-1-ylethoxy)-3H-isoindol-1-one is O=C1c2ccc(OCCN3CCCC3)cc2CN1c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12.
What is the InChIKey of 2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-5-(2-pyrrolidin-1-ylethoxy)-3H-isoindol-1-one?
The InChIKey is PNKWXDGDZUKQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN7O3/c29-23-5-6-25-21(7-11-39-25)22(23)14-30-28-31-15-24(26-33-32-17-36(26)28)35-16-18-13-19(3-4-20(18)27(35)37)38-12-10-34-8-1-2-9-34/h3-6,13,15,17H,1-2,7-12,14,16H2,(H,30,31).
What are the key properties of 2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-5-(2-pyrrolidin-1-ylethoxy)-3H-isoindol-1-one?
2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-5-(2-pyrrolidin-1-ylethoxy)-3H-isoindol-1-one has a molecular weight of 529.58 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-5-(2-pyrrolidin-1-ylethoxy)-3H-isoindol-1-one is sourced from PubChem (CID 164626128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).