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

C23H23FN8S — CID 146662436

IUPAC2-[2-[2-(1H-benzimidazol-2-yl)propylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
SMILESCC(CNCCc1nc2c(NCc3ncccc3F)ncnc2s1)c1nc2ccccc2[nH]1
InChIInChI=1S/C23H23FN8S/c1-14(21-30-16-6-2-3-7-17(16)31-21)11-25-10-8-19-32-20-22(28-13-29-23(20)33-19)27-12-18-15(24)5-4-9-26-18/h2-7,9,13-14,25H,8,10-12H2,1H3,(H,30,31)(H,27,28,29)
InChIKeySKOAFGPJYKJRLF-UHFFFAOYSA-N
MW462.56 g/mol
LogP4.04
Rot. Bonds9

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

2-[2-[2-(1H-benzimidazol-2-yl)propylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine (PubChem CID 146662436) 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)propylamino]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)propylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
PubChem CID146662436
Molecular FormulaC23H23FN8S
Molecular Weight462.56 g/mol
Exact Mass462.18
IUPAC Name2-[2-[2-(1H-benzimidazol-2-yl)propylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
SMILESCC(CNCCc1nc2c(NCc3ncccc3F)ncnc2s1)c1nc2ccccc2[nH]1
InChIInChI=1S/C23H23FN8S/c1-14(21-30-16-6-2-3-7-17(16)31-21)11-25-10-8-19-32-20-22(28-13-29-23(20)33-19)27-12-18-15(24)5-4-9-26-18/h2-7,9,13-14,25H,8,10-12H2,1H3,(H,30,31)(H,27,28,29)
InChIKeySKOAFGPJYKJRLF-UHFFFAOYSA-N
XLogP4.04
TPSA104.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.56
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(1H-benzimidazol-2-yl)propylamino]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)propylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine (CID 146662436) is 2-[2-[2-(1H-benzimidazol-2-yl)propylamino]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)propylamino]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)propylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine is CC(CNCCc1nc2c(NCc3ncccc3F)ncnc2s1)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-[2-[2-(1H-benzimidazol-2-yl)propylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
The InChIKey is SKOAFGPJYKJRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN8S/c1-14(21-30-16-6-2-3-7-17(16)31-21)11-25-10-8-19-32-20-22(28-13-29-23(20)33-19)27-12-18-15(24)5-4-9-26-18/h2-7,9,13-14,25H,8,10-12H2,1H3,(H,30,31)(H,27,28,29).
What are the key properties of 2-[2-[2-(1H-benzimidazol-2-yl)propylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
2-[2-[2-(1H-benzimidazol-2-yl)propylamino]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 4.04, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(1H-benzimidazol-2-yl)propylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine is sourced from PubChem (CID 146662436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).