1-(1H-benzimidazol-2-yl)-2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethanone

C22H19FN8OS — CID 146662384

IUPAC1-(1H-benzimidazol-2-yl)-2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethanone
SMILESO=C(CNCCc1nc2c(NCc3ncccc3F)ncnc2s1)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H19FN8OS/c23-13-4-3-8-25-16(13)10-26-21-19-22(28-12-27-21)33-18(31-19)7-9-24-11-17(32)20-29-14-5-1-2-6-15(14)30-20/h1-6,8,12,24H,7,9-11H2,(H,29,30)(H,26,27,28)
InChIKeyXPXQOJHAWONCSU-UHFFFAOYSA-N
MW462.51 g/mol
LogP3.12
Rot. Bonds9

About 1-(1H-benzimidazol-2-yl)-2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethanone

1-(1H-benzimidazol-2-yl)-2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethanone (PubChem CID 146662384) has the molecular formula C22H19FN8OS and a molecular weight of 462.51 g/mol. Its IUPAC name is 1-(1H-benzimidazol-2-yl)-2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethanone.

Molecular Properties

Compound Name1-(1H-benzimidazol-2-yl)-2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethanone
PubChem CID146662384
Molecular FormulaC22H19FN8OS
Molecular Weight462.51 g/mol
Exact Mass462.14
IUPAC Name1-(1H-benzimidazol-2-yl)-2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethanone
SMILESO=C(CNCCc1nc2c(NCc3ncccc3F)ncnc2s1)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H19FN8OS/c23-13-4-3-8-25-16(13)10-26-21-19-22(28-12-27-21)33-18(31-19)7-9-24-11-17(32)20-29-14-5-1-2-6-15(14)30-20/h1-6,8,12,24H,7,9-11H2,(H,29,30)(H,26,27,28)
InChIKeyXPXQOJHAWONCSU-UHFFFAOYSA-N
XLogP3.12
TPSA121.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-(1H-benzimidazol-2-yl)-2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-benzimidazol-2-yl)-2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethanone?
The IUPAC name of 1-(1H-benzimidazol-2-yl)-2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethanone (CID 146662384) is 1-(1H-benzimidazol-2-yl)-2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethanone.
What is the SMILES notation for 1-(1H-benzimidazol-2-yl)-2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethanone?
The canonical SMILES for 1-(1H-benzimidazol-2-yl)-2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethanone is O=C(CNCCc1nc2c(NCc3ncccc3F)ncnc2s1)c1nc2ccccc2[nH]1.
What is the InChIKey of 1-(1H-benzimidazol-2-yl)-2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethanone?
The InChIKey is XPXQOJHAWONCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN8OS/c23-13-4-3-8-25-16(13)10-26-21-19-22(28-12-27-21)33-18(31-19)7-9-24-11-17(32)20-29-14-5-1-2-6-15(14)30-20/h1-6,8,12,24H,7,9-11H2,(H,29,30)(H,26,27,28).
What are the key properties of 1-(1H-benzimidazol-2-yl)-2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethanone?
1-(1H-benzimidazol-2-yl)-2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethanone has a molecular weight of 462.51 g/mol, XLogP of 3.12, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-benzimidazol-2-yl)-2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethanone is sourced from PubChem (CID 146662384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).