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

C27H26N6S — CID 164614338

IUPACN-[4-(4-ethylpiperazin-1-yl)phenyl]-7-quinolin-3-ylthieno[3,2-d]pyrimidin-2-amine
SMILESCCN1CCN(c2ccc(Nc3ncc4scc(-c5cnc6ccccc6c5)c4n3)cc2)CC1
InChIInChI=1S/C27H26N6S/c1-2-32-11-13-33(14-12-32)22-9-7-21(8-10-22)30-27-29-17-25-26(31-27)23(18-34-25)20-15-19-5-3-4-6-24(19)28-16-20/h3-10,15-18H,2,11-14H2,1H3,(H,29,30,31)
InChIKeyRPLPWQYHADAKPV-UHFFFAOYSA-N
MW466.61 g/mol
LogP5.79
Rot. Bonds5

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

N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-quinolin-3-ylthieno[3,2-d]pyrimidin-2-amine (PubChem CID 164614338) has the molecular formula C27H26N6S and a molecular weight of 466.61 g/mol. Its IUPAC name is N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-quinolin-3-ylthieno[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-(4-ethylpiperazin-1-yl)phenyl]-7-quinolin-3-ylthieno[3,2-d]pyrimidin-2-amine
PubChem CID164614338
Molecular FormulaC27H26N6S
Molecular Weight466.61 g/mol
Exact Mass466.19
IUPAC NameN-[4-(4-ethylpiperazin-1-yl)phenyl]-7-quinolin-3-ylthieno[3,2-d]pyrimidin-2-amine
SMILESCCN1CCN(c2ccc(Nc3ncc4scc(-c5cnc6ccccc6c5)c4n3)cc2)CC1
InChIInChI=1S/C27H26N6S/c1-2-32-11-13-33(14-12-32)22-9-7-21(8-10-22)30-27-29-17-25-26(31-27)23(18-34-25)20-15-19-5-3-4-6-24(19)28-16-20/h3-10,15-18H,2,11-14H2,1H3,(H,29,30,31)
InChIKeyRPLPWQYHADAKPV-UHFFFAOYSA-N
XLogP5.79
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.61
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-quinolin-3-ylthieno[3,2-d]pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-quinolin-3-ylthieno[3,2-d]pyrimidin-2-amine?
The IUPAC name of N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-quinolin-3-ylthieno[3,2-d]pyrimidin-2-amine (CID 164614338) is N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-quinolin-3-ylthieno[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-quinolin-3-ylthieno[3,2-d]pyrimidin-2-amine?
The canonical SMILES for N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-quinolin-3-ylthieno[3,2-d]pyrimidin-2-amine is CCN1CCN(c2ccc(Nc3ncc4scc(-c5cnc6ccccc6c5)c4n3)cc2)CC1.
What is the InChIKey of N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-quinolin-3-ylthieno[3,2-d]pyrimidin-2-amine?
The InChIKey is RPLPWQYHADAKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6S/c1-2-32-11-13-33(14-12-32)22-9-7-21(8-10-22)30-27-29-17-25-26(31-27)23(18-34-25)20-15-19-5-3-4-6-24(19)28-16-20/h3-10,15-18H,2,11-14H2,1H3,(H,29,30,31).
What are the key properties of N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-quinolin-3-ylthieno[3,2-d]pyrimidin-2-amine?
N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-quinolin-3-ylthieno[3,2-d]pyrimidin-2-amine has a molecular weight of 466.61 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-quinolin-3-ylthieno[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 164614338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).