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

C22H23FN10S — CID 146662485

IUPAC2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-5-hydrazinyl-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
SMILESNNc1nc(NCc2ncccc2F)c2nc(CCNCCc3nc4ccccc4[nH]3)sc2n1
InChIInChI=1S/C22H23FN10S/c23-13-4-3-9-26-16(13)12-27-20-19-21(32-22(31-20)33-24)34-18(30-19)8-11-25-10-7-17-28-14-5-1-2-6-15(14)29-17/h1-6,9,25H,7-8,10-12,24H2,(H,28,29)(H2,27,31,32,33)
InChIKeyQAPYRCYRULUUBG-UHFFFAOYSA-N
MW478.56 g/mol
LogP2.77
Rot. Bonds10

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

2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-5-hydrazinyl-[1,3]thiazolo[5,4-d]pyrimidin-7-amine (PubChem CID 146662485) has the molecular formula C22H23FN10S and a molecular weight of 478.56 g/mol. Its IUPAC name is 2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-5-hydrazinyl-[1,3]thiazolo[5,4-d]pyrimidin-7-amine.

Molecular Properties

Compound Name2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-5-hydrazinyl-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
PubChem CID146662485
Molecular FormulaC22H23FN10S
Molecular Weight478.56 g/mol
Exact Mass478.18
IUPAC Name2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-5-hydrazinyl-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
SMILESNNc1nc(NCc2ncccc2F)c2nc(CCNCCc3nc4ccccc4[nH]3)sc2n1
InChIInChI=1S/C22H23FN10S/c23-13-4-3-9-26-16(13)12-27-20-19-21(32-22(31-20)33-24)34-18(30-19)8-11-25-10-7-17-28-14-5-1-2-6-15(14)29-17/h1-6,9,25H,7-8,10-12,24H2,(H,28,29)(H2,27,31,32,33)
InChIKeyQAPYRCYRULUUBG-UHFFFAOYSA-N
XLogP2.77
TPSA142.35 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.56
LogP ≤ 52.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-5-hydrazinyl-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
The IUPAC name of 2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-5-hydrazinyl-[1,3]thiazolo[5,4-d]pyrimidin-7-amine (CID 146662485) is 2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-5-hydrazinyl-[1,3]thiazolo[5,4-d]pyrimidin-7-amine.
What is the SMILES notation for 2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-5-hydrazinyl-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
The canonical SMILES for 2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-5-hydrazinyl-[1,3]thiazolo[5,4-d]pyrimidin-7-amine is NNc1nc(NCc2ncccc2F)c2nc(CCNCCc3nc4ccccc4[nH]3)sc2n1.
What is the InChIKey of 2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-5-hydrazinyl-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
The InChIKey is QAPYRCYRULUUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN10S/c23-13-4-3-9-26-16(13)12-27-20-19-21(32-22(31-20)33-24)34-18(30-19)8-11-25-10-7-17-28-14-5-1-2-6-15(14)29-17/h1-6,9,25H,7-8,10-12,24H2,(H,28,29)(H2,27,31,32,33).
What are the key properties of 2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-5-hydrazinyl-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-5-hydrazinyl-[1,3]thiazolo[5,4-d]pyrimidin-7-amine has a molecular weight of 478.56 g/mol, XLogP of 2.77, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-5-hydrazinyl-[1,3]thiazolo[5,4-d]pyrimidin-7-amine is sourced from PubChem (CID 146662485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).