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

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Related Compounds

4-[2-[[2-[(2-methylpyrazol-3-yl)amino]-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol
CID 117092176
6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-yl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117088360
4-[2-[[9-phenyl-2-(pyrimidin-4-ylamino)purin-6-yl]amino]ethyl]phenol
CID 117086418
4-[2-[[2-(4-methoxyphenyl)-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol
CID 117084437
4-[2-[[2-(isoquinolin-1-ylamino)pyrimidin-4-yl]amino]ethyl]phenol
CID 117082238
6-N-(2-phenoxyethyl)-2-N-pyridin-2-yl-9-thiophen-3-ylpurine-2,6-diamine
CID 117093044
6-N-[2-(4-methoxyphenyl)ethyl]-2-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurine-2,6-diamine
CID 117087145
2-N-isoquinolin-1-yl-9-phenyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117089309
2-N-(1-benzylpiperidin-4-yl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurine-2,6-diamine
CID 117078951
4-[2-[[2-[(1-benzylpiperidin-4-yl)amino]-9-phenylpurin-6-yl]amino]ethyl]phenol
CID 117089202
2-chloro-N-propyl-9-thiophen-3-ylpurin-6-amine
CID 117084827
4-[2-[[9-propan-2-yl-2-(pyrazin-2-ylamino)purin-6-yl]amino]ethyl]phenol
CID 117082206

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).