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

C22H20FN9O2S — CID 146662609

IUPACN-[(3-fluoro-2-pyridinyl)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(NCc5ncccc5F)ncnc4s3)[nH]c2c1
InChIInChI=1S/C22H20FN9O2S/c23-14-2-1-7-25-17(14)11-26-21-20-22(28-12-27-21)35-19(31-20)6-9-24-8-5-18-29-15-4-3-13(32(33)34)10-16(15)30-18/h1-4,7,10,12,24H,5-6,8-9,11H2,(H,29,30)(H,26,27,28)
InChIKeyFBMDQPCORRYXNQ-UHFFFAOYSA-N
MW493.53 g/mol
LogP3.39
Rot. Bonds10

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

N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-nitro-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine (PubChem CID 146662609) has the molecular formula C22H20FN9O2S and a molecular weight of 493.53 g/mol. Its IUPAC name is N-[(3-fluoro-2-pyridinyl)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-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-nitro-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
PubChem CID146662609
Molecular FormulaC22H20FN9O2S
Molecular Weight493.53 g/mol
Exact Mass493.14
IUPAC NameN-[(3-fluoro-2-pyridinyl)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(NCc5ncccc5F)ncnc4s3)[nH]c2c1
InChIInChI=1S/C22H20FN9O2S/c23-14-2-1-7-25-17(14)11-26-21-20-22(28-12-27-21)35-19(31-20)6-9-24-8-5-18-29-15-4-3-13(32(33)34)10-16(15)30-18/h1-4,7,10,12,24H,5-6,8-9,11H2,(H,29,30)(H,26,27,28)
InChIKeyFBMDQPCORRYXNQ-UHFFFAOYSA-N
XLogP3.39
TPSA147.44 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-2-pyridinyl)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-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-nitro-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine (CID 146662609) is N-[(3-fluoro-2-pyridinyl)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-[(3-fluoro-2-pyridinyl)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-[(3-fluoro-2-pyridinyl)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(NCc5ncccc5F)ncnc4s3)[nH]c2c1.
What is the InChIKey of N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-nitro-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
The InChIKey is FBMDQPCORRYXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN9O2S/c23-14-2-1-7-25-17(14)11-26-21-20-22(28-12-27-21)35-19(31-20)6-9-24-8-5-18-29-15-4-3-13(32(33)34)10-16(15)30-18/h1-4,7,10,12,24H,5-6,8-9,11H2,(H,29,30)(H,26,27,28).
What are the key properties of N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-nitro-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
N-[(3-fluoro-2-pyridinyl)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 493.53 g/mol, XLogP of 3.39, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-2-pyridinyl)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 146662609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).