N-[(4-fluorophenyl)methyl]-6-nitro-2-(1H-pyrazol-5-yl)thieno[2,3-d]pyrimidin-4-amine

C16H11FN6O2S — CID 154490594

IUPACN-[(4-fluorophenyl)methyl]-6-nitro-2-(1H-pyrazol-5-yl)thieno[2,3-d]pyrimidin-4-amine
SMILESO=[N+]([O-])c1cc2c(NCc3ccc(F)cc3)nc(-c3ccn[nH]3)nc2s1
InChIInChI=1S/C16H11FN6O2S/c17-10-3-1-9(2-4-10)8-18-14-11-7-13(23(24)25)26-16(11)21-15(20-14)12-5-6-19-22-12/h1-7H,8H2,(H,19,22)(H,18,20,21)
InChIKeyBJTSLMIJPGMLOA-UHFFFAOYSA-N
MW370.37 g/mol
LogP3.74
Rot. Bonds5

About N-[(4-fluorophenyl)methyl]-6-nitro-2-(1H-pyrazol-5-yl)thieno[2,3-d]pyrimidin-4-amine

N-[(4-fluorophenyl)methyl]-6-nitro-2-(1H-pyrazol-5-yl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 154490594) has the molecular formula C16H11FN6O2S and a molecular weight of 370.37 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-6-nitro-2-(1H-pyrazol-5-yl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-6-nitro-2-(1H-pyrazol-5-yl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID154490594
Molecular FormulaC16H11FN6O2S
Molecular Weight370.37 g/mol
Exact Mass370.06
IUPAC NameN-[(4-fluorophenyl)methyl]-6-nitro-2-(1H-pyrazol-5-yl)thieno[2,3-d]pyrimidin-4-amine
SMILESO=[N+]([O-])c1cc2c(NCc3ccc(F)cc3)nc(-c3ccn[nH]3)nc2s1
InChIInChI=1S/C16H11FN6O2S/c17-10-3-1-9(2-4-10)8-18-14-11-7-13(23(24)25)26-16(11)21-15(20-14)12-5-6-19-22-12/h1-7H,8H2,(H,19,22)(H,18,20,21)
InChIKeyBJTSLMIJPGMLOA-UHFFFAOYSA-N
XLogP3.74
TPSA109.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-[(4-fluorophenyl)methyl]-6-nitro-2-(1H-pyrazol-5-yl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(4-fluorophenyl)methyl]-6-nitro-2-(1H-pyrazol-5-yl)thieno[2,3-d]pyrimidin-4-amine (CID 154490594) is N-[(4-fluorophenyl)methyl]-6-nitro-2-(1H-pyrazol-5-yl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-6-nitro-2-(1H-pyrazol-5-yl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-6-nitro-2-(1H-pyrazol-5-yl)thieno[2,3-d]pyrimidin-4-amine is O=[N+]([O-])c1cc2c(NCc3ccc(F)cc3)nc(-c3ccn[nH]3)nc2s1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-6-nitro-2-(1H-pyrazol-5-yl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is BJTSLMIJPGMLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN6O2S/c17-10-3-1-9(2-4-10)8-18-14-11-7-13(23(24)25)26-16(11)21-15(20-14)12-5-6-19-22-12/h1-7H,8H2,(H,19,22)(H,18,20,21).
What are the key properties of N-[(4-fluorophenyl)methyl]-6-nitro-2-(1H-pyrazol-5-yl)thieno[2,3-d]pyrimidin-4-amine?
N-[(4-fluorophenyl)methyl]-6-nitro-2-(1H-pyrazol-5-yl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 370.37 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-6-nitro-2-(1H-pyrazol-5-yl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 154490594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).