2-[2-[2-(6-fluoro-1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine

C22H20F2N8S — CID 146662474

IUPAC2-[2-[2-(6-fluoro-1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
SMILESFc1ccc2nc(CCNCCc3nc4c(NCc5ncccc5F)ncnc4s3)[nH]c2c1
InChIInChI=1S/C22H20F2N8S/c23-13-3-4-15-16(10-13)31-18(30-15)5-8-25-9-6-19-32-20-21(28-12-29-22(20)33-19)27-11-17-14(24)2-1-7-26-17/h1-4,7,10,12,25H,5-6,8-9,11H2,(H,30,31)(H,27,28,29)
InChIKeyWUOWFOCWEDIDBX-UHFFFAOYSA-N
MW466.52 g/mol
LogP3.62
Rot. Bonds9

About 2-[2-[2-(6-fluoro-1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine

2-[2-[2-(6-fluoro-1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine (PubChem CID 146662474) has the molecular formula C22H20F2N8S and a molecular weight of 466.52 g/mol. Its IUPAC name is 2-[2-[2-(6-fluoro-1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine.

Molecular Properties

Compound Name2-[2-[2-(6-fluoro-1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
PubChem CID146662474
Molecular FormulaC22H20F2N8S
Molecular Weight466.52 g/mol
Exact Mass466.15
IUPAC Name2-[2-[2-(6-fluoro-1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
SMILESFc1ccc2nc(CCNCCc3nc4c(NCc5ncccc5F)ncnc4s3)[nH]c2c1
InChIInChI=1S/C22H20F2N8S/c23-13-3-4-15-16(10-13)31-18(30-15)5-8-25-9-6-19-32-20-21(28-12-29-22(20)33-19)27-11-17-14(24)2-1-7-26-17/h1-4,7,10,12,25H,5-6,8-9,11H2,(H,30,31)(H,27,28,29)
InChIKeyWUOWFOCWEDIDBX-UHFFFAOYSA-N
XLogP3.62
TPSA104.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 53.62
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-(6-fluoro-1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
The IUPAC name of 2-[2-[2-(6-fluoro-1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine (CID 146662474) is 2-[2-[2-(6-fluoro-1H-benzimidazol-2-yl)ethylamino]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-(6-fluoro-1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
The canonical SMILES for 2-[2-[2-(6-fluoro-1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine is Fc1ccc2nc(CCNCCc3nc4c(NCc5ncccc5F)ncnc4s3)[nH]c2c1.
What is the InChIKey of 2-[2-[2-(6-fluoro-1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
The InChIKey is WUOWFOCWEDIDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N8S/c23-13-3-4-15-16(10-13)31-18(30-15)5-8-25-9-6-19-32-20-21(28-12-29-22(20)33-19)27-11-17-14(24)2-1-7-26-17/h1-4,7,10,12,25H,5-6,8-9,11H2,(H,30,31)(H,27,28,29).
What are the key properties of 2-[2-[2-(6-fluoro-1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
2-[2-[2-(6-fluoro-1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine has a molecular weight of 466.52 g/mol, XLogP of 3.62, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(6-fluoro-1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine is sourced from PubChem (CID 146662474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).