9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-7-[2-(dimethylamino)ethyl]-2-(6-fluorobenzimidazol-1-yl)-8H-purine-8-carbaldehyde

C26H24F3N7O2 — CID 174582413

IUPAC9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-7-[2-(dimethylamino)ethyl]-2-(6-fluorobenzimidazol-1-yl)-8H-purine-8-carbaldehyde
SMILESCN(C)CCN1c2cnc(-n3cnc4ccc(F)cc43)nc2N([C@@H]2CCOc3c(F)ccc(F)c32)C1C=O
InChIInChI=1S/C26H24F3N7O2/c1-33(2)8-9-34-21-12-30-26(35-14-31-18-6-3-15(27)11-20(18)35)32-25(21)36(22(34)13-37)19-7-10-38-24-17(29)5-4-16(28)23(19)24/h3-6,11-14,19,22H,7-10H2,1-2H3/t19-,22?/m1/s1
InChIKeyMUJDEBPJVKYXAB-LCQOSCCDSA-N
MW523.52 g/mol
LogP3.47
Rot. Bonds6

About 9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-7-[2-(dimethylamino)ethyl]-2-(6-fluorobenzimidazol-1-yl)-8H-purine-8-carbaldehyde

9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-7-[2-(dimethylamino)ethyl]-2-(6-fluorobenzimidazol-1-yl)-8H-purine-8-carbaldehyde (PubChem CID 174582413) has the molecular formula C26H24F3N7O2 and a molecular weight of 523.52 g/mol. Its IUPAC name is 9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-7-[2-(dimethylamino)ethyl]-2-(6-fluorobenzimidazol-1-yl)-8H-purine-8-carbaldehyde.

Molecular Properties

Compound Name9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-7-[2-(dimethylamino)ethyl]-2-(6-fluorobenzimidazol-1-yl)-8H-purine-8-carbaldehyde
PubChem CID174582413
Molecular FormulaC26H24F3N7O2
Molecular Weight523.52 g/mol
Exact Mass523.19
IUPAC Name9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-7-[2-(dimethylamino)ethyl]-2-(6-fluorobenzimidazol-1-yl)-8H-purine-8-carbaldehyde
SMILESCN(C)CCN1c2cnc(-n3cnc4ccc(F)cc43)nc2N([C@@H]2CCOc3c(F)ccc(F)c32)C1C=O
InChIInChI=1S/C26H24F3N7O2/c1-33(2)8-9-34-21-12-30-26(35-14-31-18-6-3-15(27)11-20(18)35)32-25(21)36(22(34)13-37)19-7-10-38-24-17(29)5-4-16(28)23(19)24/h3-6,11-14,19,22H,7-10H2,1-2H3/t19-,22?/m1/s1
InChIKeyMUJDEBPJVKYXAB-LCQOSCCDSA-N
XLogP3.47
TPSA79.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.52
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-7-[2-(dimethylamino)ethyl]-2-(6-fluorobenzimidazol-1-yl)-8H-purine-8-carbaldehyde?
The IUPAC name of 9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-7-[2-(dimethylamino)ethyl]-2-(6-fluorobenzimidazol-1-yl)-8H-purine-8-carbaldehyde (CID 174582413) is 9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-7-[2-(dimethylamino)ethyl]-2-(6-fluorobenzimidazol-1-yl)-8H-purine-8-carbaldehyde.
What is the SMILES notation for 9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-7-[2-(dimethylamino)ethyl]-2-(6-fluorobenzimidazol-1-yl)-8H-purine-8-carbaldehyde?
The canonical SMILES for 9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-7-[2-(dimethylamino)ethyl]-2-(6-fluorobenzimidazol-1-yl)-8H-purine-8-carbaldehyde is CN(C)CCN1c2cnc(-n3cnc4ccc(F)cc43)nc2N([C@@H]2CCOc3c(F)ccc(F)c32)C1C=O.
What is the InChIKey of 9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-7-[2-(dimethylamino)ethyl]-2-(6-fluorobenzimidazol-1-yl)-8H-purine-8-carbaldehyde?
The InChIKey is MUJDEBPJVKYXAB-LCQOSCCDSA-N. The full InChI is InChI=1S/C26H24F3N7O2/c1-33(2)8-9-34-21-12-30-26(35-14-31-18-6-3-15(27)11-20(18)35)32-25(21)36(22(34)13-37)19-7-10-38-24-17(29)5-4-16(28)23(19)24/h3-6,11-14,19,22H,7-10H2,1-2H3/t19-,22?/m1/s1.
What are the key properties of 9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-7-[2-(dimethylamino)ethyl]-2-(6-fluorobenzimidazol-1-yl)-8H-purine-8-carbaldehyde?
9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-7-[2-(dimethylamino)ethyl]-2-(6-fluorobenzimidazol-1-yl)-8H-purine-8-carbaldehyde has a molecular weight of 523.52 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-7-[2-(dimethylamino)ethyl]-2-(6-fluorobenzimidazol-1-yl)-8H-purine-8-carbaldehyde is sourced from PubChem (CID 174582413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).