N-[(4-fluorophenyl)methyl]-6-nitro-2-pyrazin-2-ylthieno[2,3-d]pyrimidin-4-amine

C17H11FN6O2S — CID 18460144

IUPACN-[(4-fluorophenyl)methyl]-6-nitro-2-pyrazin-2-ylthieno[2,3-d]pyrimidin-4-amine
SMILESO=[N+]([O-])c1cc2c(NCc3ccc(F)cc3)nc(-c3cnccn3)nc2s1
InChIInChI=1S/C17H11FN6O2S/c18-11-3-1-10(2-4-11)8-21-15-12-7-14(24(25)26)27-17(12)23-16(22-15)13-9-19-5-6-20-13/h1-7,9H,8H2,(H,21,22,23)
InChIKeyKAXYJFKXAHLBID-UHFFFAOYSA-N
MW382.38 g/mol
LogP3.81
Rot. Bonds5

About N-[(4-fluorophenyl)methyl]-6-nitro-2-pyrazin-2-ylthieno[2,3-d]pyrimidin-4-amine

N-[(4-fluorophenyl)methyl]-6-nitro-2-pyrazin-2-ylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 18460144) has the molecular formula C17H11FN6O2S and a molecular weight of 382.38 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-6-nitro-2-pyrazin-2-ylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-6-nitro-2-pyrazin-2-ylthieno[2,3-d]pyrimidin-4-amine
PubChem CID18460144
Molecular FormulaC17H11FN6O2S
Molecular Weight382.38 g/mol
Exact Mass382.06
IUPAC NameN-[(4-fluorophenyl)methyl]-6-nitro-2-pyrazin-2-ylthieno[2,3-d]pyrimidin-4-amine
SMILESO=[N+]([O-])c1cc2c(NCc3ccc(F)cc3)nc(-c3cnccn3)nc2s1
InChIInChI=1S/C17H11FN6O2S/c18-11-3-1-10(2-4-11)8-21-15-12-7-14(24(25)26)27-17(12)23-16(22-15)13-9-19-5-6-20-13/h1-7,9H,8H2,(H,21,22,23)
InChIKeyKAXYJFKXAHLBID-UHFFFAOYSA-N
XLogP3.81
TPSA106.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-pyrazin-2-ylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(4-fluorophenyl)methyl]-6-nitro-2-pyrazin-2-ylthieno[2,3-d]pyrimidin-4-amine (CID 18460144) is N-[(4-fluorophenyl)methyl]-6-nitro-2-pyrazin-2-ylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-6-nitro-2-pyrazin-2-ylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-6-nitro-2-pyrazin-2-ylthieno[2,3-d]pyrimidin-4-amine is O=[N+]([O-])c1cc2c(NCc3ccc(F)cc3)nc(-c3cnccn3)nc2s1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-6-nitro-2-pyrazin-2-ylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is KAXYJFKXAHLBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN6O2S/c18-11-3-1-10(2-4-11)8-21-15-12-7-14(24(25)26)27-17(12)23-16(22-15)13-9-19-5-6-20-13/h1-7,9H,8H2,(H,21,22,23).
What are the key properties of N-[(4-fluorophenyl)methyl]-6-nitro-2-pyrazin-2-ylthieno[2,3-d]pyrimidin-4-amine?
N-[(4-fluorophenyl)methyl]-6-nitro-2-pyrazin-2-ylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 382.38 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-6-nitro-2-pyrazin-2-ylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 18460144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).