N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-2-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

C18H21FN4O2S — CID 137092381

IUPACN-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-2-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCc1nc2c(c(=O)[nH]1)CN(C(=O)NCCCSCc1ccc(F)cc1)C2
InChIInChI=1S/C18H21FN4O2S/c1-12-21-16-10-23(9-15(16)17(24)22-12)18(25)20-7-2-8-26-11-13-3-5-14(19)6-4-13/h3-6H,2,7-11H2,1H3,(H,20,25)(H,21,22,24)
InChIKeyZPSJMXIGAORHEI-UHFFFAOYSA-N
MW376.46 g/mol
LogP2.57
Rot. Bonds6

About N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-2-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-2-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 137092381) has the molecular formula C18H21FN4O2S and a molecular weight of 376.46 g/mol. Its IUPAC name is N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-2-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-2-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
PubChem CID137092381
Molecular FormulaC18H21FN4O2S
Molecular Weight376.46 g/mol
Exact Mass376.14
IUPAC NameN-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-2-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCc1nc2c(c(=O)[nH]1)CN(C(=O)NCCCSCc1ccc(F)cc1)C2
InChIInChI=1S/C18H21FN4O2S/c1-12-21-16-10-23(9-15(16)17(24)22-12)18(25)20-7-2-8-26-11-13-3-5-14(19)6-4-13/h3-6H,2,7-11H2,1H3,(H,20,25)(H,21,22,24)
InChIKeyZPSJMXIGAORHEI-UHFFFAOYSA-N
XLogP2.57
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-2-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The IUPAC name of N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-2-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 137092381) is N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-2-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-2-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-2-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide is Cc1nc2c(c(=O)[nH]1)CN(C(=O)NCCCSCc1ccc(F)cc1)C2.
What is the InChIKey of N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-2-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The InChIKey is ZPSJMXIGAORHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O2S/c1-12-21-16-10-23(9-15(16)17(24)22-12)18(25)20-7-2-8-26-11-13-3-5-14(19)6-4-13/h3-6H,2,7-11H2,1H3,(H,20,25)(H,21,22,24).
What are the key properties of N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-2-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-2-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 376.46 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-2-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 137092381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).