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

C28H27N5S — CID 164629226

IUPACN-[4-(4-ethylpiperazin-1-yl)phenyl]-7-naphthalen-2-ylthieno[3,2-d]pyrimidin-2-amine
SMILESCCN1CCN(c2ccc(Nc3ncc4scc(-c5ccc6ccccc6c5)c4n3)cc2)CC1
InChIInChI=1S/C28H27N5S/c1-2-32-13-15-33(16-14-32)24-11-9-23(10-12-24)30-28-29-18-26-27(31-28)25(19-34-26)22-8-7-20-5-3-4-6-21(20)17-22/h3-12,17-19H,2,13-16H2,1H3,(H,29,30,31)
InChIKeyMECCZDJAXPDMTC-UHFFFAOYSA-N
MW465.63 g/mol
LogP6.40
Rot. Bonds5

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

N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-naphthalen-2-ylthieno[3,2-d]pyrimidin-2-amine (PubChem CID 164629226) has the molecular formula C28H27N5S and a molecular weight of 465.63 g/mol. Its IUPAC name is N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-naphthalen-2-ylthieno[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-(4-ethylpiperazin-1-yl)phenyl]-7-naphthalen-2-ylthieno[3,2-d]pyrimidin-2-amine
PubChem CID164629226
Molecular FormulaC28H27N5S
Molecular Weight465.63 g/mol
Exact Mass465.20
IUPAC NameN-[4-(4-ethylpiperazin-1-yl)phenyl]-7-naphthalen-2-ylthieno[3,2-d]pyrimidin-2-amine
SMILESCCN1CCN(c2ccc(Nc3ncc4scc(-c5ccc6ccccc6c5)c4n3)cc2)CC1
InChIInChI=1S/C28H27N5S/c1-2-32-13-15-33(16-14-32)24-11-9-23(10-12-24)30-28-29-18-26-27(31-28)25(19-34-26)22-8-7-20-5-3-4-6-21(20)17-22/h3-12,17-19H,2,13-16H2,1H3,(H,29,30,31)
InChIKeyMECCZDJAXPDMTC-UHFFFAOYSA-N
XLogP6.40
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.63
LogP ≤ 56.40
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-naphthalen-2-ylthieno[3,2-d]pyrimidin-2-amine?
The IUPAC name of N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-naphthalen-2-ylthieno[3,2-d]pyrimidin-2-amine (CID 164629226) is N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-naphthalen-2-ylthieno[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-naphthalen-2-ylthieno[3,2-d]pyrimidin-2-amine?
The canonical SMILES for N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-naphthalen-2-ylthieno[3,2-d]pyrimidin-2-amine is CCN1CCN(c2ccc(Nc3ncc4scc(-c5ccc6ccccc6c5)c4n3)cc2)CC1.
What is the InChIKey of N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-naphthalen-2-ylthieno[3,2-d]pyrimidin-2-amine?
The InChIKey is MECCZDJAXPDMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5S/c1-2-32-13-15-33(16-14-32)24-11-9-23(10-12-24)30-28-29-18-26-27(31-28)25(19-34-26)22-8-7-20-5-3-4-6-21(20)17-22/h3-12,17-19H,2,13-16H2,1H3,(H,29,30,31).
What are the key properties of N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-naphthalen-2-ylthieno[3,2-d]pyrimidin-2-amine?
N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-naphthalen-2-ylthieno[3,2-d]pyrimidin-2-amine has a molecular weight of 465.63 g/mol, XLogP of 6.40, 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-naphthalen-2-ylthieno[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 164629226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).