4-[2-[[2-(isoquinolin-1-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol

C26H21N7OS — CID 117086995

IUPAC4-[2-[[2-(isoquinolin-1-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol
SMILESOc1ccc(CCNc2nc(Nc3nccc4ccccc34)nc3c2ncn3-c2ccsc2)cc1
InChIInChI=1S/C26H21N7OS/c34-20-7-5-17(6-8-20)9-12-28-24-22-25(33(16-29-22)19-11-14-35-15-19)32-26(31-24)30-23-21-4-2-1-3-18(21)10-13-27-23/h1-8,10-11,13-16,34H,9,12H2,(H2,27,28,30,31,32)
InChIKeyKQCKHFUDGIKZOF-UHFFFAOYSA-N
MW479.57 g/mol
LogP5.53
Rot. Bonds7

About 4-[2-[[2-(isoquinolin-1-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol

4-[2-[[2-(isoquinolin-1-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol (PubChem CID 117086995) has the molecular formula C26H21N7OS and a molecular weight of 479.57 g/mol. Its IUPAC name is 4-[2-[[2-(isoquinolin-1-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[[2-(isoquinolin-1-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol
PubChem CID117086995
Molecular FormulaC26H21N7OS
Molecular Weight479.57 g/mol
Exact Mass479.15
IUPAC Name4-[2-[[2-(isoquinolin-1-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol
SMILESOc1ccc(CCNc2nc(Nc3nccc4ccccc34)nc3c2ncn3-c2ccsc2)cc1
InChIInChI=1S/C26H21N7OS/c34-20-7-5-17(6-8-20)9-12-28-24-22-25(33(16-29-22)19-11-14-35-15-19)32-26(31-24)30-23-21-4-2-1-3-18(21)10-13-27-23/h1-8,10-11,13-16,34H,9,12H2,(H2,27,28,30,31,32)
InChIKeyKQCKHFUDGIKZOF-UHFFFAOYSA-N
XLogP5.53
TPSA100.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.57
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[2-[[2-(isoquinolin-1-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(isoquinolin-1-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol?
The IUPAC name of 4-[2-[[2-(isoquinolin-1-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol (CID 117086995) is 4-[2-[[2-(isoquinolin-1-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol.
What is the SMILES notation for 4-[2-[[2-(isoquinolin-1-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol?
The canonical SMILES for 4-[2-[[2-(isoquinolin-1-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol is Oc1ccc(CCNc2nc(Nc3nccc4ccccc34)nc3c2ncn3-c2ccsc2)cc1.
What is the InChIKey of 4-[2-[[2-(isoquinolin-1-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol?
The InChIKey is KQCKHFUDGIKZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N7OS/c34-20-7-5-17(6-8-20)9-12-28-24-22-25(33(16-29-22)19-11-14-35-15-19)32-26(31-24)30-23-21-4-2-1-3-18(21)10-13-27-23/h1-8,10-11,13-16,34H,9,12H2,(H2,27,28,30,31,32).
What are the key properties of 4-[2-[[2-(isoquinolin-1-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol?
4-[2-[[2-(isoquinolin-1-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol has a molecular weight of 479.57 g/mol, XLogP of 5.53, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(isoquinolin-1-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol is sourced from PubChem (CID 117086995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).