4-[2-[[8-(isoquinolin-1-ylamino)-7H-purin-6-yl]amino]ethyl]phenol

C22H19N7O — CID 117086478

IUPAC4-[2-[[8-(isoquinolin-1-ylamino)-7H-purin-6-yl]amino]ethyl]phenol
SMILESOc1ccc(CCNc2ncnc3nc(Nc4nccc5ccccc45)[nH]c23)cc1
InChIInChI=1S/C22H19N7O/c30-16-7-5-14(6-8-16)9-11-24-20-18-21(26-13-25-20)29-22(27-18)28-19-17-4-2-1-3-15(17)10-12-23-19/h1-8,10,12-13,30H,9,11H2,(H3,23,24,25,26,27,28,29)
InChIKeyCVJNKUWTDHJZRY-UHFFFAOYSA-N
MW397.44 g/mol
LogP4.00
Rot. Bonds6

About 4-[2-[[8-(isoquinolin-1-ylamino)-7H-purin-6-yl]amino]ethyl]phenol

4-[2-[[8-(isoquinolin-1-ylamino)-7H-purin-6-yl]amino]ethyl]phenol (PubChem CID 117086478) has the molecular formula C22H19N7O and a molecular weight of 397.44 g/mol. Its IUPAC name is 4-[2-[[8-(isoquinolin-1-ylamino)-7H-purin-6-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[[8-(isoquinolin-1-ylamino)-7H-purin-6-yl]amino]ethyl]phenol
PubChem CID117086478
Molecular FormulaC22H19N7O
Molecular Weight397.44 g/mol
Exact Mass397.17
IUPAC Name4-[2-[[8-(isoquinolin-1-ylamino)-7H-purin-6-yl]amino]ethyl]phenol
SMILESOc1ccc(CCNc2ncnc3nc(Nc4nccc5ccccc45)[nH]c23)cc1
InChIInChI=1S/C22H19N7O/c30-16-7-5-14(6-8-16)9-11-24-20-18-21(26-13-25-20)29-22(27-18)28-19-17-4-2-1-3-15(17)10-12-23-19/h1-8,10,12-13,30H,9,11H2,(H3,23,24,25,26,27,28,29)
InChIKeyCVJNKUWTDHJZRY-UHFFFAOYSA-N
XLogP4.00
TPSA111.64 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[8-(isoquinolin-1-ylamino)-7H-purin-6-yl]amino]ethyl]phenol?
The IUPAC name of 4-[2-[[8-(isoquinolin-1-ylamino)-7H-purin-6-yl]amino]ethyl]phenol (CID 117086478) is 4-[2-[[8-(isoquinolin-1-ylamino)-7H-purin-6-yl]amino]ethyl]phenol.
What is the SMILES notation for 4-[2-[[8-(isoquinolin-1-ylamino)-7H-purin-6-yl]amino]ethyl]phenol?
The canonical SMILES for 4-[2-[[8-(isoquinolin-1-ylamino)-7H-purin-6-yl]amino]ethyl]phenol is Oc1ccc(CCNc2ncnc3nc(Nc4nccc5ccccc45)[nH]c23)cc1.
What is the InChIKey of 4-[2-[[8-(isoquinolin-1-ylamino)-7H-purin-6-yl]amino]ethyl]phenol?
The InChIKey is CVJNKUWTDHJZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O/c30-16-7-5-14(6-8-16)9-11-24-20-18-21(26-13-25-20)29-22(27-18)28-19-17-4-2-1-3-15(17)10-12-23-19/h1-8,10,12-13,30H,9,11H2,(H3,23,24,25,26,27,28,29).
What are the key properties of 4-[2-[[8-(isoquinolin-1-ylamino)-7H-purin-6-yl]amino]ethyl]phenol?
4-[2-[[8-(isoquinolin-1-ylamino)-7H-purin-6-yl]amino]ethyl]phenol has a molecular weight of 397.44 g/mol, XLogP of 4.00, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[8-(isoquinolin-1-ylamino)-7H-purin-6-yl]amino]ethyl]phenol is sourced from PubChem (CID 117086478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).