2-N-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]-7-quinolin-3-ylthieno[3,2-d]pyrimidine-2,4-diamine

C26H26N8S — CID 53239321

IUPAC2-N-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]-7-quinolin-3-ylthieno[3,2-d]pyrimidine-2,4-diamine
SMILESCCN1CCN(c2ccc(Nc3nc(N)c4scc(-c5cnc6ccccc6c5)c4n3)cn2)CC1
InChIInChI=1S/C26H26N8S/c1-2-33-9-11-34(12-10-33)22-8-7-19(15-29-22)30-26-31-23-20(16-35-24(23)25(27)32-26)18-13-17-5-3-4-6-21(17)28-14-18/h3-8,13-16H,2,9-12H2,1H3,(H3,27,30,31,32)
InChIKeyXOOCPIRFAVQBFC-UHFFFAOYSA-N
MW482.62 g/mol
LogP4.77
Rot. Bonds5

About 2-N-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]-7-quinolin-3-ylthieno[3,2-d]pyrimidine-2,4-diamine

2-N-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]-7-quinolin-3-ylthieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 53239321) has the molecular formula C26H26N8S and a molecular weight of 482.62 g/mol. Its IUPAC name is 2-N-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]-7-quinolin-3-ylthieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]-7-quinolin-3-ylthieno[3,2-d]pyrimidine-2,4-diamine
PubChem CID53239321
Molecular FormulaC26H26N8S
Molecular Weight482.62 g/mol
Exact Mass482.20
IUPAC Name2-N-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]-7-quinolin-3-ylthieno[3,2-d]pyrimidine-2,4-diamine
SMILESCCN1CCN(c2ccc(Nc3nc(N)c4scc(-c5cnc6ccccc6c5)c4n3)cn2)CC1
InChIInChI=1S/C26H26N8S/c1-2-33-9-11-34(12-10-33)22-8-7-19(15-29-22)30-26-31-23-20(16-35-24(23)25(27)32-26)18-13-17-5-3-4-6-21(17)28-14-18/h3-8,13-16H,2,9-12H2,1H3,(H3,27,30,31,32)
InChIKeyXOOCPIRFAVQBFC-UHFFFAOYSA-N
XLogP4.77
TPSA96.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.62
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-N-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]-7-quinolin-3-ylthieno[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]-7-quinolin-3-ylthieno[3,2-d]pyrimidine-2,4-diamine (CID 53239321) is 2-N-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]-7-quinolin-3-ylthieno[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]-7-quinolin-3-ylthieno[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]-7-quinolin-3-ylthieno[3,2-d]pyrimidine-2,4-diamine is CCN1CCN(c2ccc(Nc3nc(N)c4scc(-c5cnc6ccccc6c5)c4n3)cn2)CC1.
What is the InChIKey of 2-N-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]-7-quinolin-3-ylthieno[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is XOOCPIRFAVQBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N8S/c1-2-33-9-11-34(12-10-33)22-8-7-19(15-29-22)30-26-31-23-20(16-35-24(23)25(27)32-26)18-13-17-5-3-4-6-21(17)28-14-18/h3-8,13-16H,2,9-12H2,1H3,(H3,27,30,31,32).
What are the key properties of 2-N-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]-7-quinolin-3-ylthieno[3,2-d]pyrimidine-2,4-diamine?
2-N-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]-7-quinolin-3-ylthieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 482.62 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]-7-quinolin-3-ylthieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 53239321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).