4-[2-[[2-[(1-methylbenzimidazol-2-yl)amino]-7H-purin-6-yl]amino]ethyl]phenol

C21H20N8O — CID 117082161

IUPAC4-[2-[[2-[(1-methylbenzimidazol-2-yl)amino]-7H-purin-6-yl]amino]ethyl]phenol
SMILESCn1c(Nc2nc(NCCc3ccc(O)cc3)c3[nH]cnc3n2)nc2ccccc21
InChIInChI=1S/C21H20N8O/c1-29-16-5-3-2-4-15(16)25-21(29)28-20-26-18(17-19(27-20)24-12-23-17)22-11-10-13-6-8-14(30)9-7-13/h2-9,12,30H,10-11H2,1H3,(H3,22,23,24,25,26,27,28)
InChIKeyHQMFSIOWDJPONK-UHFFFAOYSA-N
MW400.45 g/mol
LogP3.34
Rot. Bonds6

About 4-[2-[[2-[(1-methylbenzimidazol-2-yl)amino]-7H-purin-6-yl]amino]ethyl]phenol

4-[2-[[2-[(1-methylbenzimidazol-2-yl)amino]-7H-purin-6-yl]amino]ethyl]phenol (PubChem CID 117082161) has the molecular formula C21H20N8O and a molecular weight of 400.45 g/mol. Its IUPAC name is 4-[2-[[2-[(1-methylbenzimidazol-2-yl)amino]-7H-purin-6-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[[2-[(1-methylbenzimidazol-2-yl)amino]-7H-purin-6-yl]amino]ethyl]phenol
PubChem CID117082161
Molecular FormulaC21H20N8O
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC Name4-[2-[[2-[(1-methylbenzimidazol-2-yl)amino]-7H-purin-6-yl]amino]ethyl]phenol
SMILESCn1c(Nc2nc(NCCc3ccc(O)cc3)c3[nH]cnc3n2)nc2ccccc21
InChIInChI=1S/C21H20N8O/c1-29-16-5-3-2-4-15(16)25-21(29)28-20-26-18(17-19(27-20)24-12-23-17)22-11-10-13-6-8-14(30)9-7-13/h2-9,12,30H,10-11H2,1H3,(H3,22,23,24,25,26,27,28)
InChIKeyHQMFSIOWDJPONK-UHFFFAOYSA-N
XLogP3.34
TPSA116.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-[(1-methylbenzimidazol-2-yl)amino]-7H-purin-6-yl]amino]ethyl]phenol?
The IUPAC name of 4-[2-[[2-[(1-methylbenzimidazol-2-yl)amino]-7H-purin-6-yl]amino]ethyl]phenol (CID 117082161) is 4-[2-[[2-[(1-methylbenzimidazol-2-yl)amino]-7H-purin-6-yl]amino]ethyl]phenol.
What is the SMILES notation for 4-[2-[[2-[(1-methylbenzimidazol-2-yl)amino]-7H-purin-6-yl]amino]ethyl]phenol?
The canonical SMILES for 4-[2-[[2-[(1-methylbenzimidazol-2-yl)amino]-7H-purin-6-yl]amino]ethyl]phenol is Cn1c(Nc2nc(NCCc3ccc(O)cc3)c3[nH]cnc3n2)nc2ccccc21.
What is the InChIKey of 4-[2-[[2-[(1-methylbenzimidazol-2-yl)amino]-7H-purin-6-yl]amino]ethyl]phenol?
The InChIKey is HQMFSIOWDJPONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N8O/c1-29-16-5-3-2-4-15(16)25-21(29)28-20-26-18(17-19(27-20)24-12-23-17)22-11-10-13-6-8-14(30)9-7-13/h2-9,12,30H,10-11H2,1H3,(H3,22,23,24,25,26,27,28).
What are the key properties of 4-[2-[[2-[(1-methylbenzimidazol-2-yl)amino]-7H-purin-6-yl]amino]ethyl]phenol?
4-[2-[[2-[(1-methylbenzimidazol-2-yl)amino]-7H-purin-6-yl]amino]ethyl]phenol has a molecular weight of 400.45 g/mol, XLogP of 3.34, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-[(1-methylbenzimidazol-2-yl)amino]-7H-purin-6-yl]amino]ethyl]phenol is sourced from PubChem (CID 117082161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).