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

C27H27N7S — CID 53239537

IUPAC2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-quinolin-3-ylthieno[3,2-d]pyrimidine-2,4-diamine
SMILESCCN1CCN(c2ccc(Nc3nc(N)c4scc(-c5cnc6ccccc6c5)c4n3)cc2)CC1
InChIInChI=1S/C27H27N7S/c1-2-33-11-13-34(14-12-33)21-9-7-20(8-10-21)30-27-31-24-22(17-35-25(24)26(28)32-27)19-15-18-5-3-4-6-23(18)29-16-19/h3-10,15-17H,2,11-14H2,1H3,(H3,28,30,31,32)
InChIKeyASOQVCNSDQLKCI-UHFFFAOYSA-N
MW481.63 g/mol
LogP5.37
Rot. Bonds5

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

2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-quinolin-3-ylthieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 53239537) has the molecular formula C27H27N7S and a molecular weight of 481.63 g/mol. Its IUPAC name is 2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-quinolin-3-ylthieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-quinolin-3-ylthieno[3,2-d]pyrimidine-2,4-diamine
PubChem CID53239537
Molecular FormulaC27H27N7S
Molecular Weight481.63 g/mol
Exact Mass481.20
IUPAC Name2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-quinolin-3-ylthieno[3,2-d]pyrimidine-2,4-diamine
SMILESCCN1CCN(c2ccc(Nc3nc(N)c4scc(-c5cnc6ccccc6c5)c4n3)cc2)CC1
InChIInChI=1S/C27H27N7S/c1-2-33-11-13-34(14-12-33)21-9-7-20(8-10-21)30-27-31-24-22(17-35-25(24)26(28)32-27)19-15-18-5-3-4-6-23(18)29-16-19/h3-10,15-17H,2,11-14H2,1H3,(H3,28,30,31,32)
InChIKeyASOQVCNSDQLKCI-UHFFFAOYSA-N
XLogP5.37
TPSA83.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.63
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-quinolin-3-ylthieno[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-quinolin-3-ylthieno[3,2-d]pyrimidine-2,4-diamine (CID 53239537) is 2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-quinolin-3-ylthieno[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-quinolin-3-ylthieno[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-quinolin-3-ylthieno[3,2-d]pyrimidine-2,4-diamine is CCN1CCN(c2ccc(Nc3nc(N)c4scc(-c5cnc6ccccc6c5)c4n3)cc2)CC1.
What is the InChIKey of 2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-quinolin-3-ylthieno[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is ASOQVCNSDQLKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7S/c1-2-33-11-13-34(14-12-33)21-9-7-20(8-10-21)30-27-31-24-22(17-35-25(24)26(28)32-27)19-15-18-5-3-4-6-23(18)29-16-19/h3-10,15-17H,2,11-14H2,1H3,(H3,28,30,31,32).
What are the key properties of 2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-quinolin-3-ylthieno[3,2-d]pyrimidine-2,4-diamine?
2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-quinolin-3-ylthieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 481.63 g/mol, XLogP of 5.37, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-quinolin-3-ylthieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 53239537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).