2-[[2-amino-5-(isoquinolin-1-ylmethoxy)pyrimidin-4-yl]-ethenylamino]hexan-1-ol

C22H27N5O2 — CID 123891235

IUPAC2-[[2-amino-5-(isoquinolin-1-ylmethoxy)pyrimidin-4-yl]-ethenylamino]hexan-1-ol
SMILESC=CN(c1nc(N)ncc1OCc1nccc2ccccc12)C(CO)CCCC
InChIInChI=1S/C22H27N5O2/c1-3-5-9-17(14-28)27(4-2)21-20(13-25-22(23)26-21)29-15-19-18-10-7-6-8-16(18)11-12-24-19/h4,6-8,10-13,17,28H,2-3,5,9,14-15H2,1H3,(H2,23,25,26)
InChIKeyLPONCDDTYMGUHF-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.69
Rot. Bonds10

About 2-[[2-amino-5-(isoquinolin-1-ylmethoxy)pyrimidin-4-yl]-ethenylamino]hexan-1-ol

2-[[2-amino-5-(isoquinolin-1-ylmethoxy)pyrimidin-4-yl]-ethenylamino]hexan-1-ol (PubChem CID 123891235) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 2-[[2-amino-5-(isoquinolin-1-ylmethoxy)pyrimidin-4-yl]-ethenylamino]hexan-1-ol.

Molecular Properties

Compound Name2-[[2-amino-5-(isoquinolin-1-ylmethoxy)pyrimidin-4-yl]-ethenylamino]hexan-1-ol
PubChem CID123891235
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name2-[[2-amino-5-(isoquinolin-1-ylmethoxy)pyrimidin-4-yl]-ethenylamino]hexan-1-ol
SMILESC=CN(c1nc(N)ncc1OCc1nccc2ccccc12)C(CO)CCCC
InChIInChI=1S/C22H27N5O2/c1-3-5-9-17(14-28)27(4-2)21-20(13-25-22(23)26-21)29-15-19-18-10-7-6-8-16(18)11-12-24-19/h4,6-8,10-13,17,28H,2-3,5,9,14-15H2,1H3,(H2,23,25,26)
InChIKeyLPONCDDTYMGUHF-UHFFFAOYSA-N
XLogP3.69
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-5-(isoquinolin-1-ylmethoxy)pyrimidin-4-yl]-ethenylamino]hexan-1-ol?
The IUPAC name of 2-[[2-amino-5-(isoquinolin-1-ylmethoxy)pyrimidin-4-yl]-ethenylamino]hexan-1-ol (CID 123891235) is 2-[[2-amino-5-(isoquinolin-1-ylmethoxy)pyrimidin-4-yl]-ethenylamino]hexan-1-ol.
What is the SMILES notation for 2-[[2-amino-5-(isoquinolin-1-ylmethoxy)pyrimidin-4-yl]-ethenylamino]hexan-1-ol?
The canonical SMILES for 2-[[2-amino-5-(isoquinolin-1-ylmethoxy)pyrimidin-4-yl]-ethenylamino]hexan-1-ol is C=CN(c1nc(N)ncc1OCc1nccc2ccccc12)C(CO)CCCC.
What is the InChIKey of 2-[[2-amino-5-(isoquinolin-1-ylmethoxy)pyrimidin-4-yl]-ethenylamino]hexan-1-ol?
The InChIKey is LPONCDDTYMGUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-3-5-9-17(14-28)27(4-2)21-20(13-25-22(23)26-21)29-15-19-18-10-7-6-8-16(18)11-12-24-19/h4,6-8,10-13,17,28H,2-3,5,9,14-15H2,1H3,(H2,23,25,26).
What are the key properties of 2-[[2-amino-5-(isoquinolin-1-ylmethoxy)pyrimidin-4-yl]-ethenylamino]hexan-1-ol?
2-[[2-amino-5-(isoquinolin-1-ylmethoxy)pyrimidin-4-yl]-ethenylamino]hexan-1-ol has a molecular weight of 393.49 g/mol, XLogP of 3.69, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-5-(isoquinolin-1-ylmethoxy)pyrimidin-4-yl]-ethenylamino]hexan-1-ol is sourced from PubChem (CID 123891235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).