N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-(1H-indol-6-yl)thieno[3,2-d]pyrimidin-2-amine

C26H26N6S — CID 164627693

IUPACN-[4-(4-ethylpiperazin-1-yl)phenyl]-7-(1H-indol-6-yl)thieno[3,2-d]pyrimidin-2-amine
SMILESCCN1CCN(c2ccc(Nc3ncc4scc(-c5ccc6cc[nH]c6c5)c4n3)cc2)CC1
InChIInChI=1S/C26H26N6S/c1-2-31-11-13-32(14-12-31)21-7-5-20(6-8-21)29-26-28-16-24-25(30-26)22(17-33-24)19-4-3-18-9-10-27-23(18)15-19/h3-10,15-17,27H,2,11-14H2,1H3,(H,28,29,30)
InChIKeySTFJXIHVZCMTHO-UHFFFAOYSA-N
MW454.60 g/mol
LogP5.73
Rot. Bonds5

About N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-(1H-indol-6-yl)thieno[3,2-d]pyrimidin-2-amine

N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-(1H-indol-6-yl)thieno[3,2-d]pyrimidin-2-amine (PubChem CID 164627693) has the molecular formula C26H26N6S and a molecular weight of 454.60 g/mol. Its IUPAC name is N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-(1H-indol-6-yl)thieno[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-(4-ethylpiperazin-1-yl)phenyl]-7-(1H-indol-6-yl)thieno[3,2-d]pyrimidin-2-amine
PubChem CID164627693
Molecular FormulaC26H26N6S
Molecular Weight454.60 g/mol
Exact Mass454.19
IUPAC NameN-[4-(4-ethylpiperazin-1-yl)phenyl]-7-(1H-indol-6-yl)thieno[3,2-d]pyrimidin-2-amine
SMILESCCN1CCN(c2ccc(Nc3ncc4scc(-c5ccc6cc[nH]c6c5)c4n3)cc2)CC1
InChIInChI=1S/C26H26N6S/c1-2-31-11-13-32(14-12-31)21-7-5-20(6-8-21)29-26-28-16-24-25(30-26)22(17-33-24)19-4-3-18-9-10-27-23(18)15-19/h3-10,15-17,27H,2,11-14H2,1H3,(H,28,29,30)
InChIKeySTFJXIHVZCMTHO-UHFFFAOYSA-N
XLogP5.73
TPSA60.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.60
LogP ≤ 55.73
H-Bond Donors ≤ 52
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-(1H-indol-6-yl)thieno[3,2-d]pyrimidin-2-amine?
The IUPAC name of N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-(1H-indol-6-yl)thieno[3,2-d]pyrimidin-2-amine (CID 164627693) is N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-(1H-indol-6-yl)thieno[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-(1H-indol-6-yl)thieno[3,2-d]pyrimidin-2-amine?
The canonical SMILES for N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-(1H-indol-6-yl)thieno[3,2-d]pyrimidin-2-amine is CCN1CCN(c2ccc(Nc3ncc4scc(-c5ccc6cc[nH]c6c5)c4n3)cc2)CC1.
What is the InChIKey of N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-(1H-indol-6-yl)thieno[3,2-d]pyrimidin-2-amine?
The InChIKey is STFJXIHVZCMTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6S/c1-2-31-11-13-32(14-12-31)21-7-5-20(6-8-21)29-26-28-16-24-25(30-26)22(17-33-24)19-4-3-18-9-10-27-23(18)15-19/h3-10,15-17,27H,2,11-14H2,1H3,(H,28,29,30).
What are the key properties of N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-(1H-indol-6-yl)thieno[3,2-d]pyrimidin-2-amine?
N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-(1H-indol-6-yl)thieno[3,2-d]pyrimidin-2-amine has a molecular weight of 454.60 g/mol, XLogP of 5.73, 5 rotatable bonds, 2 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-(1H-indol-6-yl)thieno[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 164627693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).