8-(oxan-4-ylamino)-2-phenyl-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one

C27H27N7O2 — CID 66615572

IUPAC8-(oxan-4-ylamino)-2-phenyl-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
SMILESC[C@@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(NC3CCOCC3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C27H27N7O2/c1-17(32-26-24-25(29-15-28-24)30-16-31-26)22-14-18-6-5-9-21(33-19-10-12-36-13-11-19)23(18)27(35)34(22)20-7-3-2-4-8-20/h2-9,14-17,19,33H,10-13H2,1H3,(H2,28,29,30,31,32)/t17-/m1/s1
InChIKeyUGQCOFYFBZVKTD-QGZVFWFLSA-N
MW481.56 g/mol
LogP4.42
Rot. Bonds6

About 8-(oxan-4-ylamino)-2-phenyl-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one

8-(oxan-4-ylamino)-2-phenyl-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one (PubChem CID 66615572) has the molecular formula C27H27N7O2 and a molecular weight of 481.56 g/mol. Its IUPAC name is 8-(oxan-4-ylamino)-2-phenyl-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one.

Molecular Properties

Compound Name8-(oxan-4-ylamino)-2-phenyl-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
PubChem CID66615572
Molecular FormulaC27H27N7O2
Molecular Weight481.56 g/mol
Exact Mass481.22
IUPAC Name8-(oxan-4-ylamino)-2-phenyl-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
SMILESC[C@@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(NC3CCOCC3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C27H27N7O2/c1-17(32-26-24-25(29-15-28-24)30-16-31-26)22-14-18-6-5-9-21(33-19-10-12-36-13-11-19)23(18)27(35)34(22)20-7-3-2-4-8-20/h2-9,14-17,19,33H,10-13H2,1H3,(H2,28,29,30,31,32)/t17-/m1/s1
InChIKeyUGQCOFYFBZVKTD-QGZVFWFLSA-N
XLogP4.42
TPSA109.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-(oxan-4-ylamino)-2-phenyl-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
The IUPAC name of 8-(oxan-4-ylamino)-2-phenyl-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one (CID 66615572) is 8-(oxan-4-ylamino)-2-phenyl-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one.
What is the SMILES notation for 8-(oxan-4-ylamino)-2-phenyl-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
The canonical SMILES for 8-(oxan-4-ylamino)-2-phenyl-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one is C[C@@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(NC3CCOCC3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 8-(oxan-4-ylamino)-2-phenyl-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
The InChIKey is UGQCOFYFBZVKTD-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H27N7O2/c1-17(32-26-24-25(29-15-28-24)30-16-31-26)22-14-18-6-5-9-21(33-19-10-12-36-13-11-19)23(18)27(35)34(22)20-7-3-2-4-8-20/h2-9,14-17,19,33H,10-13H2,1H3,(H2,28,29,30,31,32)/t17-/m1/s1.
What are the key properties of 8-(oxan-4-ylamino)-2-phenyl-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
8-(oxan-4-ylamino)-2-phenyl-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one has a molecular weight of 481.56 g/mol, XLogP of 4.42, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(oxan-4-ylamino)-2-phenyl-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one is sourced from PubChem (CID 66615572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).