6-[4-amino-4-[(4-tert-butylphenyl)methyl]piperidin-1-yl]-7,9-dihydropurin-8-one

C21H28N6O — CID 23658173

IUPAC6-[4-amino-4-[(4-tert-butylphenyl)methyl]piperidin-1-yl]-7,9-dihydropurin-8-one
SMILESCC(C)(C)c1ccc(CC2(N)CCN(c3ncnc4[nH]c(=O)[nH]c34)CC2)cc1
InChIInChI=1S/C21H28N6O/c1-20(2,3)15-6-4-14(5-7-15)12-21(22)8-10-27(11-9-21)18-16-17(23-13-24-18)26-19(28)25-16/h4-7,13H,8-12,22H2,1-3H3,(H2,23,24,25,26,28)
InChIKeyCENSOIHHGQYIKW-UHFFFAOYSA-N
MW380.50 g/mol
LogP2.48
Rot. Bonds3

About 6-[4-amino-4-[(4-tert-butylphenyl)methyl]piperidin-1-yl]-7,9-dihydropurin-8-one

6-[4-amino-4-[(4-tert-butylphenyl)methyl]piperidin-1-yl]-7,9-dihydropurin-8-one (PubChem CID 23658173) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is 6-[4-amino-4-[(4-tert-butylphenyl)methyl]piperidin-1-yl]-7,9-dihydropurin-8-one.

Molecular Properties

Compound Name6-[4-amino-4-[(4-tert-butylphenyl)methyl]piperidin-1-yl]-7,9-dihydropurin-8-one
PubChem CID23658173
Molecular FormulaC21H28N6O
Molecular Weight380.50 g/mol
Exact Mass380.23
IUPAC Name6-[4-amino-4-[(4-tert-butylphenyl)methyl]piperidin-1-yl]-7,9-dihydropurin-8-one
SMILESCC(C)(C)c1ccc(CC2(N)CCN(c3ncnc4[nH]c(=O)[nH]c34)CC2)cc1
InChIInChI=1S/C21H28N6O/c1-20(2,3)15-6-4-14(5-7-15)12-21(22)8-10-27(11-9-21)18-16-17(23-13-24-18)26-19(28)25-16/h4-7,13H,8-12,22H2,1-3H3,(H2,23,24,25,26,28)
InChIKeyCENSOIHHGQYIKW-UHFFFAOYSA-N
XLogP2.48
TPSA103.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-amino-4-[(4-tert-butylphenyl)methyl]piperidin-1-yl]-7,9-dihydropurin-8-one?
The IUPAC name of 6-[4-amino-4-[(4-tert-butylphenyl)methyl]piperidin-1-yl]-7,9-dihydropurin-8-one (CID 23658173) is 6-[4-amino-4-[(4-tert-butylphenyl)methyl]piperidin-1-yl]-7,9-dihydropurin-8-one.
What is the SMILES notation for 6-[4-amino-4-[(4-tert-butylphenyl)methyl]piperidin-1-yl]-7,9-dihydropurin-8-one?
The canonical SMILES for 6-[4-amino-4-[(4-tert-butylphenyl)methyl]piperidin-1-yl]-7,9-dihydropurin-8-one is CC(C)(C)c1ccc(CC2(N)CCN(c3ncnc4[nH]c(=O)[nH]c34)CC2)cc1.
What is the InChIKey of 6-[4-amino-4-[(4-tert-butylphenyl)methyl]piperidin-1-yl]-7,9-dihydropurin-8-one?
The InChIKey is CENSOIHHGQYIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O/c1-20(2,3)15-6-4-14(5-7-15)12-21(22)8-10-27(11-9-21)18-16-17(23-13-24-18)26-19(28)25-16/h4-7,13H,8-12,22H2,1-3H3,(H2,23,24,25,26,28).
What are the key properties of 6-[4-amino-4-[(4-tert-butylphenyl)methyl]piperidin-1-yl]-7,9-dihydropurin-8-one?
6-[4-amino-4-[(4-tert-butylphenyl)methyl]piperidin-1-yl]-7,9-dihydropurin-8-one has a molecular weight of 380.50 g/mol, XLogP of 2.48, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-amino-4-[(4-tert-butylphenyl)methyl]piperidin-1-yl]-7,9-dihydropurin-8-one is sourced from PubChem (CID 23658173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).