N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-(3-nitrophenyl)thieno[3,2-d]pyrimidin-2-amine

C24H24N6O2S — CID 164613165

IUPACN-[4-(4-ethylpiperazin-1-yl)phenyl]-7-(3-nitrophenyl)thieno[3,2-d]pyrimidin-2-amine
SMILESCCN1CCN(c2ccc(Nc3ncc4scc(-c5cccc([N+](=O)[O-])c5)c4n3)cc2)CC1
InChIInChI=1S/C24H24N6O2S/c1-2-28-10-12-29(13-11-28)19-8-6-18(7-9-19)26-24-25-15-22-23(27-24)21(16-33-22)17-4-3-5-20(14-17)30(31)32/h3-9,14-16H,2,10-13H2,1H3,(H,25,26,27)
InChIKeyUHCFJKVIIWPIPB-UHFFFAOYSA-N
MW460.56 g/mol
LogP5.15
Rot. Bonds6

About N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-(3-nitrophenyl)thieno[3,2-d]pyrimidin-2-amine

N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-(3-nitrophenyl)thieno[3,2-d]pyrimidin-2-amine (PubChem CID 164613165) has the molecular formula C24H24N6O2S and a molecular weight of 460.56 g/mol. Its IUPAC name is N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-(3-nitrophenyl)thieno[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-(4-ethylpiperazin-1-yl)phenyl]-7-(3-nitrophenyl)thieno[3,2-d]pyrimidin-2-amine
PubChem CID164613165
Molecular FormulaC24H24N6O2S
Molecular Weight460.56 g/mol
Exact Mass460.17
IUPAC NameN-[4-(4-ethylpiperazin-1-yl)phenyl]-7-(3-nitrophenyl)thieno[3,2-d]pyrimidin-2-amine
SMILESCCN1CCN(c2ccc(Nc3ncc4scc(-c5cccc([N+](=O)[O-])c5)c4n3)cc2)CC1
InChIInChI=1S/C24H24N6O2S/c1-2-28-10-12-29(13-11-28)19-8-6-18(7-9-19)26-24-25-15-22-23(27-24)21(16-33-22)17-4-3-5-20(14-17)30(31)32/h3-9,14-16H,2,10-13H2,1H3,(H,25,26,27)
InChIKeyUHCFJKVIIWPIPB-UHFFFAOYSA-N
XLogP5.15
TPSA87.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.56
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-(4-ethylpiperazin-1-yl)phenyl]-7-(3-nitrophenyl)thieno[3,2-d]pyrimidin-2-amine?
The IUPAC name of N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-(3-nitrophenyl)thieno[3,2-d]pyrimidin-2-amine (CID 164613165) is N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-(3-nitrophenyl)thieno[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-(3-nitrophenyl)thieno[3,2-d]pyrimidin-2-amine?
The canonical SMILES for N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-(3-nitrophenyl)thieno[3,2-d]pyrimidin-2-amine is CCN1CCN(c2ccc(Nc3ncc4scc(-c5cccc([N+](=O)[O-])c5)c4n3)cc2)CC1.
What is the InChIKey of N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-(3-nitrophenyl)thieno[3,2-d]pyrimidin-2-amine?
The InChIKey is UHCFJKVIIWPIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2S/c1-2-28-10-12-29(13-11-28)19-8-6-18(7-9-19)26-24-25-15-22-23(27-24)21(16-33-22)17-4-3-5-20(14-17)30(31)32/h3-9,14-16H,2,10-13H2,1H3,(H,25,26,27).
What are the key properties of N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-(3-nitrophenyl)thieno[3,2-d]pyrimidin-2-amine?
N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-(3-nitrophenyl)thieno[3,2-d]pyrimidin-2-amine has a molecular weight of 460.56 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-(3-nitrophenyl)thieno[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 164613165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).