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

C25H26FN9O2S — CID 154939499

IUPACN-[[7-[(3-fluoro-2-pyridinyl)methylamino]-2-[2-[2-(6-methyl-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]oxy]acetamide
SMILESCC(=O)NOc1nc(NCc2ncccc2F)c2nc(CCNCCc3nc4ccc(C)cc4[nH]3)sc2n1
InChIInChI=1S/C25H26FN9O2S/c1-14-5-6-17-18(12-14)31-20(30-17)7-10-27-11-8-21-32-22-23(29-13-19-16(26)4-3-9-28-19)33-25(34-24(22)38-21)37-35-15(2)36/h3-6,9,12,27H,7-8,10-11,13H2,1-2H3,(H,30,31)(H,35,36)(H,29,33,34)
InChIKeyOUIHEBNERANREF-UHFFFAOYSA-N
MW535.61 g/mol
LogP3.22
Rot. Bonds11

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

N-[[7-[(3-fluoro-2-pyridinyl)methylamino]-2-[2-[2-(6-methyl-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]oxy]acetamide (PubChem CID 154939499) has the molecular formula C25H26FN9O2S and a molecular weight of 535.61 g/mol. Its IUPAC name is N-[[7-[(3-fluoro-2-pyridinyl)methylamino]-2-[2-[2-(6-methyl-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]oxy]acetamide.

Molecular Properties

Compound NameN-[[7-[(3-fluoro-2-pyridinyl)methylamino]-2-[2-[2-(6-methyl-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]oxy]acetamide
PubChem CID154939499
Molecular FormulaC25H26FN9O2S
Molecular Weight535.61 g/mol
Exact Mass535.19
IUPAC NameN-[[7-[(3-fluoro-2-pyridinyl)methylamino]-2-[2-[2-(6-methyl-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]oxy]acetamide
SMILESCC(=O)NOc1nc(NCc2ncccc2F)c2nc(CCNCCc3nc4ccc(C)cc4[nH]3)sc2n1
InChIInChI=1S/C25H26FN9O2S/c1-14-5-6-17-18(12-14)31-20(30-17)7-10-27-11-8-21-32-22-23(29-13-19-16(26)4-3-9-28-19)33-25(34-24(22)38-21)37-35-15(2)36/h3-6,9,12,27H,7-8,10-11,13H2,1-2H3,(H,30,31)(H,35,36)(H,29,33,34)
InChIKeyOUIHEBNERANREF-UHFFFAOYSA-N
XLogP3.22
TPSA142.63 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.61
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[[7-[(3-fluoro-2-pyridinyl)methylamino]-2-[2-[2-(6-methyl-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]oxy]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[7-[(3-fluoro-2-pyridinyl)methylamino]-2-[2-[2-(6-methyl-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]oxy]acetamide?
The IUPAC name of N-[[7-[(3-fluoro-2-pyridinyl)methylamino]-2-[2-[2-(6-methyl-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]oxy]acetamide (CID 154939499) is N-[[7-[(3-fluoro-2-pyridinyl)methylamino]-2-[2-[2-(6-methyl-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]oxy]acetamide.
What is the SMILES notation for N-[[7-[(3-fluoro-2-pyridinyl)methylamino]-2-[2-[2-(6-methyl-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]oxy]acetamide?
The canonical SMILES for N-[[7-[(3-fluoro-2-pyridinyl)methylamino]-2-[2-[2-(6-methyl-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]oxy]acetamide is CC(=O)NOc1nc(NCc2ncccc2F)c2nc(CCNCCc3nc4ccc(C)cc4[nH]3)sc2n1.
What is the InChIKey of N-[[7-[(3-fluoro-2-pyridinyl)methylamino]-2-[2-[2-(6-methyl-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]oxy]acetamide?
The InChIKey is OUIHEBNERANREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN9O2S/c1-14-5-6-17-18(12-14)31-20(30-17)7-10-27-11-8-21-32-22-23(29-13-19-16(26)4-3-9-28-19)33-25(34-24(22)38-21)37-35-15(2)36/h3-6,9,12,27H,7-8,10-11,13H2,1-2H3,(H,30,31)(H,35,36)(H,29,33,34).
What are the key properties of N-[[7-[(3-fluoro-2-pyridinyl)methylamino]-2-[2-[2-(6-methyl-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]oxy]acetamide?
N-[[7-[(3-fluoro-2-pyridinyl)methylamino]-2-[2-[2-(6-methyl-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]oxy]acetamide has a molecular weight of 535.61 g/mol, XLogP of 3.22, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-[(3-fluoro-2-pyridinyl)methylamino]-2-[2-[2-(6-methyl-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]oxy]acetamide is sourced from PubChem (CID 154939499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).