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

C21H20N8OS — CID 117092176

IUPAC4-[2-[[2-[(2-methylpyrazol-3-yl)amino]-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol
SMILESCn1nccc1Nc1nc(NCCc2ccc(O)cc2)c2ncn(-c3ccsc3)c2n1
InChIInChI=1S/C21H20N8OS/c1-28-17(7-10-24-28)25-21-26-19(22-9-6-14-2-4-16(30)5-3-14)18-20(27-21)29(13-23-18)15-8-11-31-12-15/h2-5,7-8,10-13,30H,6,9H2,1H3,(H2,22,25,26,27)
InChIKeyQOIXXDPSQLEEND-UHFFFAOYSA-N
MW432.51 g/mol
LogP3.71
Rot. Bonds7

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

4-[2-[[2-[(2-methylpyrazol-3-yl)amino]-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol (PubChem CID 117092176) has the molecular formula C21H20N8OS and a molecular weight of 432.51 g/mol. Its IUPAC name is 4-[2-[[2-[(2-methylpyrazol-3-yl)amino]-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[[2-[(2-methylpyrazol-3-yl)amino]-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol
PubChem CID117092176
Molecular FormulaC21H20N8OS
Molecular Weight432.51 g/mol
Exact Mass432.15
IUPAC Name4-[2-[[2-[(2-methylpyrazol-3-yl)amino]-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol
SMILESCn1nccc1Nc1nc(NCCc2ccc(O)cc2)c2ncn(-c3ccsc3)c2n1
InChIInChI=1S/C21H20N8OS/c1-28-17(7-10-24-28)25-21-26-19(22-9-6-14-2-4-16(30)5-3-14)18-20(27-21)29(13-23-18)15-8-11-31-12-15/h2-5,7-8,10-13,30H,6,9H2,1H3,(H2,22,25,26,27)
InChIKeyQOIXXDPSQLEEND-UHFFFAOYSA-N
XLogP3.71
TPSA105.71 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Related Compounds

4-[2-[[2-(isoquinolin-1-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol
CID 117086995
4-[2-[[2-(4-methoxyphenyl)-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol
CID 117084437
6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-yl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117088360
6-N-[2-(4-methoxyphenyl)ethyl]-2-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurine-2,6-diamine
CID 117087145
4-[2-[[9-phenyl-2-(pyrimidin-4-ylamino)purin-6-yl]amino]ethyl]phenol
CID 117086418
2-N-(1-benzylpiperidin-4-yl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurine-2,6-diamine
CID 117078951
6-N-(2-phenoxyethyl)-2-N-pyridin-2-yl-9-thiophen-3-ylpurine-2,6-diamine
CID 117093044
4-[2-[[8-[(2-methylpyrazol-3-yl)amino]-7H-purin-6-yl]amino]ethyl]phenol
CID 117092853
2-chloro-N-propyl-9-thiophen-3-ylpurin-6-amine
CID 117084827
2-(3-aminophenyl)-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurin-6-amine
CID 117083110
6-N-(2-morpholin-4-ylethyl)-9-thiophen-3-yl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine
CID 117080037
4-[2-[[6-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethyl]phenol
CID 117084853

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-[(2-methylpyrazol-3-yl)amino]-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol?
The IUPAC name of 4-[2-[[2-[(2-methylpyrazol-3-yl)amino]-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol (CID 117092176) is 4-[2-[[2-[(2-methylpyrazol-3-yl)amino]-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol.
What is the SMILES notation for 4-[2-[[2-[(2-methylpyrazol-3-yl)amino]-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol?
The canonical SMILES for 4-[2-[[2-[(2-methylpyrazol-3-yl)amino]-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol is Cn1nccc1Nc1nc(NCCc2ccc(O)cc2)c2ncn(-c3ccsc3)c2n1.
What is the InChIKey of 4-[2-[[2-[(2-methylpyrazol-3-yl)amino]-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol?
The InChIKey is QOIXXDPSQLEEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N8OS/c1-28-17(7-10-24-28)25-21-26-19(22-9-6-14-2-4-16(30)5-3-14)18-20(27-21)29(13-23-18)15-8-11-31-12-15/h2-5,7-8,10-13,30H,6,9H2,1H3,(H2,22,25,26,27).
What are the key properties of 4-[2-[[2-[(2-methylpyrazol-3-yl)amino]-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol?
4-[2-[[2-[(2-methylpyrazol-3-yl)amino]-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol has a molecular weight of 432.51 g/mol, XLogP of 3.71, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-[(2-methylpyrazol-3-yl)amino]-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol is sourced from PubChem (CID 117092176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).