2-[2-[2-(1H-benzimidazol-2-yl)ethyl-methylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine

C23H23FN8S — CID 146662494

IUPAC2-[2-[2-(1H-benzimidazol-2-yl)ethyl-methylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
SMILESCN(CCc1nc2ccccc2[nH]1)CCc1nc2c(NCc3ncccc3F)ncnc2s1
InChIInChI=1S/C23H23FN8S/c1-32(11-8-19-29-16-6-2-3-7-17(16)30-19)12-9-20-31-21-22(27-14-28-23(21)33-20)26-13-18-15(24)5-4-10-25-18/h2-7,10,14H,8-9,11-13H2,1H3,(H,29,30)(H,26,27,28)
InChIKeyJJXQXKMIFKCYPT-UHFFFAOYSA-N
MW462.56 g/mol
LogP3.83
Rot. Bonds9

About 2-[2-[2-(1H-benzimidazol-2-yl)ethyl-methylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine

2-[2-[2-(1H-benzimidazol-2-yl)ethyl-methylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine (PubChem CID 146662494) has the molecular formula C23H23FN8S and a molecular weight of 462.56 g/mol. Its IUPAC name is 2-[2-[2-(1H-benzimidazol-2-yl)ethyl-methylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine.

Molecular Properties

Compound Name2-[2-[2-(1H-benzimidazol-2-yl)ethyl-methylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
PubChem CID146662494
Molecular FormulaC23H23FN8S
Molecular Weight462.56 g/mol
Exact Mass462.18
IUPAC Name2-[2-[2-(1H-benzimidazol-2-yl)ethyl-methylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
SMILESCN(CCc1nc2ccccc2[nH]1)CCc1nc2c(NCc3ncccc3F)ncnc2s1
InChIInChI=1S/C23H23FN8S/c1-32(11-8-19-29-16-6-2-3-7-17(16)30-19)12-9-20-31-21-22(27-14-28-23(21)33-20)26-13-18-15(24)5-4-10-25-18/h2-7,10,14H,8-9,11-13H2,1H3,(H,29,30)(H,26,27,28)
InChIKeyJJXQXKMIFKCYPT-UHFFFAOYSA-N
XLogP3.83
TPSA95.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.56
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(1H-benzimidazol-2-yl)ethyl-methylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
The IUPAC name of 2-[2-[2-(1H-benzimidazol-2-yl)ethyl-methylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine (CID 146662494) is 2-[2-[2-(1H-benzimidazol-2-yl)ethyl-methylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine.
What is the SMILES notation for 2-[2-[2-(1H-benzimidazol-2-yl)ethyl-methylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
The canonical SMILES for 2-[2-[2-(1H-benzimidazol-2-yl)ethyl-methylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine is CN(CCc1nc2ccccc2[nH]1)CCc1nc2c(NCc3ncccc3F)ncnc2s1.
What is the InChIKey of 2-[2-[2-(1H-benzimidazol-2-yl)ethyl-methylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
The InChIKey is JJXQXKMIFKCYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN8S/c1-32(11-8-19-29-16-6-2-3-7-17(16)30-19)12-9-20-31-21-22(27-14-28-23(21)33-20)26-13-18-15(24)5-4-10-25-18/h2-7,10,14H,8-9,11-13H2,1H3,(H,29,30)(H,26,27,28).
What are the key properties of 2-[2-[2-(1H-benzimidazol-2-yl)ethyl-methylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
2-[2-[2-(1H-benzimidazol-2-yl)ethyl-methylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine has a molecular weight of 462.56 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(1H-benzimidazol-2-yl)ethyl-methylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine is sourced from PubChem (CID 146662494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).