XOOCPIRFAVQBFC-UHFFFAOYSA-N

Name: XOOCPIRFAVQBFC-UHFFFAOYSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₆H₂₆N₈S — CID 53239321

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 XOOCPIRFAVQBFC-UHFFFAOYSA-N

XOOCPIRFAVQBFC-UHFFFAOYSA-N (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 Name	XOOCPIRFAVQBFC-UHFFFAOYSA-N
PubChem CID	53239321
Molecular Formula	C₂₆H₂₆N₈S
Molecular Weight	482.62 g/mol
Exact Mass	482.20
IUPAC Name	2-N-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]-7-quinolin-3-ylthieno[3,2-d]pyrimidine-2,4-diamine
SMILES	CCN1CCN(c2ccc(Nc3nc(N)c4scc(-c5cnc6ccccc6c5)c4n3)cn2)CC1
InChI	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)
InChIKey	XOOCPIRFAVQBFC-UHFFFAOYSA-N
XLogP	4.77
TPSA	96.09 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	5
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.62
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of XOOCPIRFAVQBFC-UHFFFAOYSA-N?

The IUPAC name of XOOCPIRFAVQBFC-UHFFFAOYSA-N (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 XOOCPIRFAVQBFC-UHFFFAOYSA-N?

The canonical SMILES for XOOCPIRFAVQBFC-UHFFFAOYSA-N is CCN1CCN(c2ccc(Nc3nc(N)c4scc(-c5cnc6ccccc6c5)c4n3)cn2)CC1.

What is the InChIKey of XOOCPIRFAVQBFC-UHFFFAOYSA-N?

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 XOOCPIRFAVQBFC-UHFFFAOYSA-N?

XOOCPIRFAVQBFC-UHFFFAOYSA-N 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 XOOCPIRFAVQBFC-UHFFFAOYSA-N is sourced from PubChem (CID 53239321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 53239321 — identifiers, structure, computed properties (public domain)

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