3-[[ethyl(7H-purin-6-yl)amino]methyl]-8-methyl-2-(1-propan-2-ylpiperidin-4-yl)isoquinolin-1-one

C26H33N7O — CID 58009073

IUPAC3-[[ethyl(7H-purin-6-yl)amino]methyl]-8-methyl-2-(1-propan-2-ylpiperidin-4-yl)isoquinolin-1-one
SMILESCCN(Cc1cc2cccc(C)c2c(=O)n1C1CCN(C(C)C)CC1)c1ncnc2nc[nH]c12
InChIInChI=1S/C26H33N7O/c1-5-31(25-23-24(28-15-27-23)29-16-30-25)14-21-13-19-8-6-7-18(4)22(19)26(34)33(21)20-9-11-32(12-10-20)17(2)3/h6-8,13,15-17,20H,5,9-12,14H2,1-4H3,(H,27,28,29,30)
InChIKeyYHJLQDQRNCLIOJ-UHFFFAOYSA-N
MW459.60 g/mol
LogP4.05
Rot. Bonds6

About 3-[[ethyl(7H-purin-6-yl)amino]methyl]-8-methyl-2-(1-propan-2-ylpiperidin-4-yl)isoquinolin-1-one

3-[[ethyl(7H-purin-6-yl)amino]methyl]-8-methyl-2-(1-propan-2-ylpiperidin-4-yl)isoquinolin-1-one (PubChem CID 58009073) has the molecular formula C26H33N7O and a molecular weight of 459.60 g/mol. Its IUPAC name is 3-[[ethyl(7H-purin-6-yl)amino]methyl]-8-methyl-2-(1-propan-2-ylpiperidin-4-yl)isoquinolin-1-one.

Molecular Properties

Compound Name3-[[ethyl(7H-purin-6-yl)amino]methyl]-8-methyl-2-(1-propan-2-ylpiperidin-4-yl)isoquinolin-1-one
PubChem CID58009073
Molecular FormulaC26H33N7O
Molecular Weight459.60 g/mol
Exact Mass459.27
IUPAC Name3-[[ethyl(7H-purin-6-yl)amino]methyl]-8-methyl-2-(1-propan-2-ylpiperidin-4-yl)isoquinolin-1-one
SMILESCCN(Cc1cc2cccc(C)c2c(=O)n1C1CCN(C(C)C)CC1)c1ncnc2nc[nH]c12
InChIInChI=1S/C26H33N7O/c1-5-31(25-23-24(28-15-27-23)29-16-30-25)14-21-13-19-8-6-7-18(4)22(19)26(34)33(21)20-9-11-32(12-10-20)17(2)3/h6-8,13,15-17,20H,5,9-12,14H2,1-4H3,(H,27,28,29,30)
InChIKeyYHJLQDQRNCLIOJ-UHFFFAOYSA-N
XLogP4.05
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.60
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[ethyl(7H-purin-6-yl)amino]methyl]-8-methyl-2-(1-propan-2-ylpiperidin-4-yl)isoquinolin-1-one?
The IUPAC name of 3-[[ethyl(7H-purin-6-yl)amino]methyl]-8-methyl-2-(1-propan-2-ylpiperidin-4-yl)isoquinolin-1-one (CID 58009073) is 3-[[ethyl(7H-purin-6-yl)amino]methyl]-8-methyl-2-(1-propan-2-ylpiperidin-4-yl)isoquinolin-1-one.
What is the SMILES notation for 3-[[ethyl(7H-purin-6-yl)amino]methyl]-8-methyl-2-(1-propan-2-ylpiperidin-4-yl)isoquinolin-1-one?
The canonical SMILES for 3-[[ethyl(7H-purin-6-yl)amino]methyl]-8-methyl-2-(1-propan-2-ylpiperidin-4-yl)isoquinolin-1-one is CCN(Cc1cc2cccc(C)c2c(=O)n1C1CCN(C(C)C)CC1)c1ncnc2nc[nH]c12.
What is the InChIKey of 3-[[ethyl(7H-purin-6-yl)amino]methyl]-8-methyl-2-(1-propan-2-ylpiperidin-4-yl)isoquinolin-1-one?
The InChIKey is YHJLQDQRNCLIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O/c1-5-31(25-23-24(28-15-27-23)29-16-30-25)14-21-13-19-8-6-7-18(4)22(19)26(34)33(21)20-9-11-32(12-10-20)17(2)3/h6-8,13,15-17,20H,5,9-12,14H2,1-4H3,(H,27,28,29,30).
What are the key properties of 3-[[ethyl(7H-purin-6-yl)amino]methyl]-8-methyl-2-(1-propan-2-ylpiperidin-4-yl)isoquinolin-1-one?
3-[[ethyl(7H-purin-6-yl)amino]methyl]-8-methyl-2-(1-propan-2-ylpiperidin-4-yl)isoquinolin-1-one has a molecular weight of 459.60 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[ethyl(7H-purin-6-yl)amino]methyl]-8-methyl-2-(1-propan-2-ylpiperidin-4-yl)isoquinolin-1-one is sourced from PubChem (CID 58009073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).