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

C23H21FN8O2S — CID 146662367

IUPACN-[(2-fluorophenyl)methyl]-2-[2-[2-(6-nitro-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
SMILESO=[N+]([O-])c1ccc2nc(CCNCCc3nc4c(NCc5ccccc5F)ncnc4s3)[nH]c2c1
InChIInChI=1S/C23H21FN8O2S/c24-16-4-2-1-3-14(16)12-26-22-21-23(28-13-27-22)35-20(31-21)8-10-25-9-7-19-29-17-6-5-15(32(33)34)11-18(17)30-19/h1-6,11,13,25H,7-10,12H2,(H,29,30)(H,26,27,28)
InChIKeyZMFCGBOHBOPBRP-UHFFFAOYSA-N
MW492.54 g/mol
LogP4.00
Rot. Bonds10

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

N-[(2-fluorophenyl)methyl]-2-[2-[2-(6-nitro-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine (PubChem CID 146662367) has the molecular formula C23H21FN8O2S and a molecular weight of 492.54 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-2-[2-[2-(6-nitro-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-2-[2-[2-(6-nitro-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
PubChem CID146662367
Molecular FormulaC23H21FN8O2S
Molecular Weight492.54 g/mol
Exact Mass492.15
IUPAC NameN-[(2-fluorophenyl)methyl]-2-[2-[2-(6-nitro-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
SMILESO=[N+]([O-])c1ccc2nc(CCNCCc3nc4c(NCc5ccccc5F)ncnc4s3)[nH]c2c1
InChIInChI=1S/C23H21FN8O2S/c24-16-4-2-1-3-14(16)12-26-22-21-23(28-13-27-22)35-20(31-21)8-10-25-9-7-19-29-17-6-5-15(32(33)34)11-18(17)30-19/h1-6,11,13,25H,7-10,12H2,(H,29,30)(H,26,27,28)
InChIKeyZMFCGBOHBOPBRP-UHFFFAOYSA-N
XLogP4.00
TPSA134.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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CID 89928222
CID 89928222
CID 2876499
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CID 46883056
CID 46883056
CID 11557818
CID 11557818
CID 44564818
CID 44564818
CID 57345096
CID 57345096
CID 90467822
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CID 46883057
CID 46883057
CID 52940995
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CID 52944593
CID 52944593

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-2-[2-[2-(6-nitro-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
The IUPAC name of N-[(2-fluorophenyl)methyl]-2-[2-[2-(6-nitro-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine (CID 146662367) is N-[(2-fluorophenyl)methyl]-2-[2-[2-(6-nitro-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-2-[2-[2-(6-nitro-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-2-[2-[2-(6-nitro-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine is O=[N+]([O-])c1ccc2nc(CCNCCc3nc4c(NCc5ccccc5F)ncnc4s3)[nH]c2c1.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-2-[2-[2-(6-nitro-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
The InChIKey is ZMFCGBOHBOPBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN8O2S/c24-16-4-2-1-3-14(16)12-26-22-21-23(28-13-27-22)35-20(31-21)8-10-25-9-7-19-29-17-6-5-15(32(33)34)11-18(17)30-19/h1-6,11,13,25H,7-10,12H2,(H,29,30)(H,26,27,28).
What are the key properties of N-[(2-fluorophenyl)methyl]-2-[2-[2-(6-nitro-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
N-[(2-fluorophenyl)methyl]-2-[2-[2-(6-nitro-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine has a molecular weight of 492.54 g/mol, XLogP of 4.00, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)methyl]-2-[2-[2-(6-nitro-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine is sourced from PubChem (CID 146662367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).