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

C24H25N5S — CID 164609501

IUPACN-[4-(4-ethylpiperazin-1-yl)phenyl]-7-phenylthieno[3,2-d]pyrimidin-2-amine
SMILESCCN1CCN(c2ccc(Nc3ncc4scc(-c5ccccc5)c4n3)cc2)CC1
InChIInChI=1S/C24H25N5S/c1-2-28-12-14-29(15-13-28)20-10-8-19(9-11-20)26-24-25-16-22-23(27-24)21(17-30-22)18-6-4-3-5-7-18/h3-11,16-17H,2,12-15H2,1H3,(H,25,26,27)
InChIKeyMQQZKIIUTKZVRJ-UHFFFAOYSA-N
MW415.57 g/mol
LogP5.24
Rot. Bonds5

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

N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-phenylthieno[3,2-d]pyrimidin-2-amine (PubChem CID 164609501) has the molecular formula C24H25N5S and a molecular weight of 415.57 g/mol. Its IUPAC name is N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-phenylthieno[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-(4-ethylpiperazin-1-yl)phenyl]-7-phenylthieno[3,2-d]pyrimidin-2-amine
PubChem CID164609501
Molecular FormulaC24H25N5S
Molecular Weight415.57 g/mol
Exact Mass415.18
IUPAC NameN-[4-(4-ethylpiperazin-1-yl)phenyl]-7-phenylthieno[3,2-d]pyrimidin-2-amine
SMILESCCN1CCN(c2ccc(Nc3ncc4scc(-c5ccccc5)c4n3)cc2)CC1
InChIInChI=1S/C24H25N5S/c1-2-28-12-14-29(15-13-28)20-10-8-19(9-11-20)26-24-25-16-22-23(27-24)21(17-30-22)18-6-4-3-5-7-18/h3-11,16-17H,2,12-15H2,1H3,(H,25,26,27)
InChIKeyMQQZKIIUTKZVRJ-UHFFFAOYSA-N
XLogP5.24
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.57
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-phenylthieno[3,2-d]pyrimidin-2-amine?
The IUPAC name of N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-phenylthieno[3,2-d]pyrimidin-2-amine (CID 164609501) is N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-phenylthieno[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-phenylthieno[3,2-d]pyrimidin-2-amine?
The canonical SMILES for N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-phenylthieno[3,2-d]pyrimidin-2-amine is CCN1CCN(c2ccc(Nc3ncc4scc(-c5ccccc5)c4n3)cc2)CC1.
What is the InChIKey of N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-phenylthieno[3,2-d]pyrimidin-2-amine?
The InChIKey is MQQZKIIUTKZVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5S/c1-2-28-12-14-29(15-13-28)20-10-8-19(9-11-20)26-24-25-16-22-23(27-24)21(17-30-22)18-6-4-3-5-7-18/h3-11,16-17H,2,12-15H2,1H3,(H,25,26,27).
What are the key properties of N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-phenylthieno[3,2-d]pyrimidin-2-amine?
N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-phenylthieno[3,2-d]pyrimidin-2-amine has a molecular weight of 415.57 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-phenylthieno[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 164609501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).