methyl 2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazole-5-carboxylate

C24H23FN8O2S — CID 146662462

IUPACmethyl 2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(CCNCCc3nc4c(NCc5ncccc5F)ncnc4s3)[nH]c2c1
InChIInChI=1S/C24H23FN8O2S/c1-35-24(34)14-4-5-16-17(11-14)32-19(31-16)6-9-26-10-7-20-33-21-22(29-13-30-23(21)36-20)28-12-18-15(25)3-2-8-27-18/h2-5,8,11,13,26H,6-7,9-10,12H2,1H3,(H,31,32)(H,28,29,30)
InChIKeyHKAJOCVUDWMVFN-UHFFFAOYSA-N
MW506.57 g/mol
LogP3.27
Rot. Bonds10

About methyl 2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazole-5-carboxylate

methyl 2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazole-5-carboxylate (PubChem CID 146662462) has the molecular formula C24H23FN8O2S and a molecular weight of 506.57 g/mol. Its IUPAC name is methyl 2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazole-5-carboxylate
PubChem CID146662462
Molecular FormulaC24H23FN8O2S
Molecular Weight506.57 g/mol
Exact Mass506.16
IUPAC Namemethyl 2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(CCNCCc3nc4c(NCc5ncccc5F)ncnc4s3)[nH]c2c1
InChIInChI=1S/C24H23FN8O2S/c1-35-24(34)14-4-5-16-17(11-14)32-19(31-16)6-9-26-10-7-20-33-21-22(29-13-30-23(21)36-20)28-12-18-15(25)3-2-8-27-18/h2-5,8,11,13,26H,6-7,9-10,12H2,1H3,(H,31,32)(H,28,29,30)
InChIKeyHKAJOCVUDWMVFN-UHFFFAOYSA-N
XLogP3.27
TPSA130.60 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.57
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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 methyl 2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazole-5-carboxylate (CID 146662462) is methyl 2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(CCNCCc3nc4c(NCc5ncccc5F)ncnc4s3)[nH]c2c1.
What is the InChIKey of methyl 2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazole-5-carboxylate?
The InChIKey is HKAJOCVUDWMVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN8O2S/c1-35-24(34)14-4-5-16-17(11-14)32-19(31-16)6-9-26-10-7-20-33-21-22(29-13-30-23(21)36-20)28-12-18-15(25)3-2-8-27-18/h2-5,8,11,13,26H,6-7,9-10,12H2,1H3,(H,31,32)(H,28,29,30).
What are the key properties of methyl 2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazole-5-carboxylate?
methyl 2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazole-5-carboxylate has a molecular weight of 506.57 g/mol, XLogP of 3.27, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 146662462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).