6-amino-9-[[3-[3-(cyclohexylmethyl)phenoxy]phenyl]methyl]-2-methyl-7H-purin-8-one

C26H29N5O2 — CID 159992710

IUPAC6-amino-9-[[3-[3-(cyclohexylmethyl)phenoxy]phenyl]methyl]-2-methyl-7H-purin-8-one
SMILESCc1nc(N)c2[nH]c(=O)n(Cc3cccc(Oc4cccc(CC5CCCCC5)c4)c3)c2n1
InChIInChI=1S/C26H29N5O2/c1-17-28-24(27)23-25(29-17)31(26(32)30-23)16-20-10-6-12-22(15-20)33-21-11-5-9-19(14-21)13-18-7-3-2-4-8-18/h5-6,9-12,14-15,18H,2-4,7-8,13,16H2,1H3,(H,30,32)(H2,27,28,29)
InChIKeyJJEBGHKQQKIBAX-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.97
Rot. Bonds6

About 6-amino-9-[[3-[3-(cyclohexylmethyl)phenoxy]phenyl]methyl]-2-methyl-7H-purin-8-one

6-amino-9-[[3-[3-(cyclohexylmethyl)phenoxy]phenyl]methyl]-2-methyl-7H-purin-8-one (PubChem CID 159992710) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 6-amino-9-[[3-[3-(cyclohexylmethyl)phenoxy]phenyl]methyl]-2-methyl-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-9-[[3-[3-(cyclohexylmethyl)phenoxy]phenyl]methyl]-2-methyl-7H-purin-8-one
PubChem CID159992710
Molecular FormulaC26H29N5O2
Molecular Weight443.55 g/mol
Exact Mass443.23
IUPAC Name6-amino-9-[[3-[3-(cyclohexylmethyl)phenoxy]phenyl]methyl]-2-methyl-7H-purin-8-one
SMILESCc1nc(N)c2[nH]c(=O)n(Cc3cccc(Oc4cccc(CC5CCCCC5)c4)c3)c2n1
InChIInChI=1S/C26H29N5O2/c1-17-28-24(27)23-25(29-17)31(26(32)30-23)16-20-10-6-12-22(15-20)33-21-11-5-9-19(14-21)13-18-7-3-2-4-8-18/h5-6,9-12,14-15,18H,2-4,7-8,13,16H2,1H3,(H,30,32)(H2,27,28,29)
InChIKeyJJEBGHKQQKIBAX-UHFFFAOYSA-N
XLogP4.97
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-amino-2-methyl-9-[[3-[3-[2-(oxan-4-yl)ethyl]phenoxy]phenyl]methyl]-7H-purin-8-one
CID 158101687
6-amino-2-methyl-9-[[4-[[6-[(piperidin-4-ylamino)methyl]-2-pyridinyl]oxy]phenyl]methyl]-7H-purin-8-one
CID 159807240
6-amino-9-[[3-fluoro-4-[4-[2-(oxan-4-yl)ethyl]phenoxy]phenyl]methyl]-2-methyl-7H-purin-8-one
CID 158747089
6-amino-2-butoxy-9-[[3-[3-(methylaminomethyl)phenoxy]phenyl]methyl]-7H-purin-8-one
CID 154702443
6-amino-9-[[3-fluoro-4-(4-pentylphenoxy)phenyl]methyl]-2-methyl-7H-purin-8-one
CID 158747086
6-amino-2-methyl-9-[[6-[4-(3-methylbutyl)phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one
CID 159913053
6-amino-9-[(6-ethyl-3-pyridinyl)methyl]-2-methyl-7H-purin-8-one
CID 159958552
6-amino-9-[[1-(3-cyclopropylpropyl)benzotriazol-5-yl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[1-(2-hydroxyethyl)benzotriazol-5-yl]methyl]-2-methyl-7H-purin-8-one
CID 159739590
4-amino-1-[[3-[4-(methylaminomethyl)phenoxy]phenyl]methyl]-3H-imidazo[4,5-c]quinolin-2-one
CID 164596708
6-amino-2-(2-ethoxyethoxy)-9-[[3-[(4-fluoropiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one
CID 142784096
6-amino-2-methyl-9-[(3-methylpiperidin-1-yl)methyl]-7H-purin-8-one
CID 90924967
6-amino-2-(1H-imidazol-2-yl)-9-[(3-methylphenyl)methyl]-7H-purin-8-one
CID 135191301

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-[[3-[3-(cyclohexylmethyl)phenoxy]phenyl]methyl]-2-methyl-7H-purin-8-one?
The IUPAC name of 6-amino-9-[[3-[3-(cyclohexylmethyl)phenoxy]phenyl]methyl]-2-methyl-7H-purin-8-one (CID 159992710) is 6-amino-9-[[3-[3-(cyclohexylmethyl)phenoxy]phenyl]methyl]-2-methyl-7H-purin-8-one.
What is the SMILES notation for 6-amino-9-[[3-[3-(cyclohexylmethyl)phenoxy]phenyl]methyl]-2-methyl-7H-purin-8-one?
The canonical SMILES for 6-amino-9-[[3-[3-(cyclohexylmethyl)phenoxy]phenyl]methyl]-2-methyl-7H-purin-8-one is Cc1nc(N)c2[nH]c(=O)n(Cc3cccc(Oc4cccc(CC5CCCCC5)c4)c3)c2n1.
What is the InChIKey of 6-amino-9-[[3-[3-(cyclohexylmethyl)phenoxy]phenyl]methyl]-2-methyl-7H-purin-8-one?
The InChIKey is JJEBGHKQQKIBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2/c1-17-28-24(27)23-25(29-17)31(26(32)30-23)16-20-10-6-12-22(15-20)33-21-11-5-9-19(14-21)13-18-7-3-2-4-8-18/h5-6,9-12,14-15,18H,2-4,7-8,13,16H2,1H3,(H,30,32)(H2,27,28,29).
What are the key properties of 6-amino-9-[[3-[3-(cyclohexylmethyl)phenoxy]phenyl]methyl]-2-methyl-7H-purin-8-one?
6-amino-9-[[3-[3-(cyclohexylmethyl)phenoxy]phenyl]methyl]-2-methyl-7H-purin-8-one has a molecular weight of 443.55 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[[3-[3-(cyclohexylmethyl)phenoxy]phenyl]methyl]-2-methyl-7H-purin-8-one is sourced from PubChem (CID 159992710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).