9-heptan-3-yl-6-[[4-(methoxymethyl)phenyl]methoxy]purin-2-amine

C21H29N5O2 — CID 176553541

IUPAC9-heptan-3-yl-6-[[4-(methoxymethyl)phenyl]methoxy]purin-2-amine
SMILESCCCCC(CC)n1cnc2c(OCc3ccc(COC)cc3)nc(N)nc21
InChIInChI=1S/C21H29N5O2/c1-4-6-7-17(5-2)26-14-23-18-19(26)24-21(22)25-20(18)28-13-16-10-8-15(9-11-16)12-27-3/h8-11,14,17H,4-7,12-13H2,1-3H3,(H2,22,24,25)
InChIKeyHKCRWAIMSAOXDC-UHFFFAOYSA-N
MW383.50 g/mol
LogP4.28
Rot. Bonds10

About 9-heptan-3-yl-6-[[4-(methoxymethyl)phenyl]methoxy]purin-2-amine

9-heptan-3-yl-6-[[4-(methoxymethyl)phenyl]methoxy]purin-2-amine (PubChem CID 176553541) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 9-heptan-3-yl-6-[[4-(methoxymethyl)phenyl]methoxy]purin-2-amine.

Molecular Properties

Compound Name9-heptan-3-yl-6-[[4-(methoxymethyl)phenyl]methoxy]purin-2-amine
PubChem CID176553541
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name9-heptan-3-yl-6-[[4-(methoxymethyl)phenyl]methoxy]purin-2-amine
SMILESCCCCC(CC)n1cnc2c(OCc3ccc(COC)cc3)nc(N)nc21
InChIInChI=1S/C21H29N5O2/c1-4-6-7-17(5-2)26-14-23-18-19(26)24-21(22)25-20(18)28-13-16-10-8-15(9-11-16)12-27-3/h8-11,14,17H,4-7,12-13H2,1-3H3,(H2,22,24,25)
InChIKeyHKCRWAIMSAOXDC-UHFFFAOYSA-N
XLogP4.28
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[4-(methoxymethyl)phenyl]methoxy]-7-methylpyrrolo[2,3-d]pyrimidin-2-amine
CID 176574895
9-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)propyl]-6-phenylmethoxypurin-2-amine
CID 70460871
[4-[(2-amino-9-iodopurin-6-yl)oxymethyl]phenyl]methanol
CID 176574929
(2S)-1-(2-amino-6-phenylmethoxypurin-9-yl)-3-methoxypropan-2-ol
CID 67451064
6-phenylmethoxy-9-[1-(2-phenylmethoxy-1,3,2-dioxaphosphinan-5-yl)ethyl]purin-2-amine
CID 70395886
(2-amino-6-phenylmethoxypurin-9-yl)methanol
CID 91583081
methyl 2-(2-amino-6-phenylmethoxypurin-9-yl)acetate
CID 10425718
2-amino-9-tetradecan-7-yl-1H-purin-6-one
CID 137034322
9-pentan-3-ylpurin-2-amine
CID 139448079
2-chloro-9-pentan-3-ylpurin-6-amine
CID 170238061
1-[(2R)-1-(4-butoxyphenyl)hexan-2-yl]imidazo[4,5-c]quinolin-4-amine;hydrochloride
CID 162715622
4-[[2-amino-6-[(4-iodophenyl)methoxy]purin-9-yl]methyl]-N,N',N'-triethylbenzohydrazide
CID 91038675

Frequently Asked Questions

What is the IUPAC name of 9-heptan-3-yl-6-[[4-(methoxymethyl)phenyl]methoxy]purin-2-amine?
The IUPAC name of 9-heptan-3-yl-6-[[4-(methoxymethyl)phenyl]methoxy]purin-2-amine (CID 176553541) is 9-heptan-3-yl-6-[[4-(methoxymethyl)phenyl]methoxy]purin-2-amine.
What is the SMILES notation for 9-heptan-3-yl-6-[[4-(methoxymethyl)phenyl]methoxy]purin-2-amine?
The canonical SMILES for 9-heptan-3-yl-6-[[4-(methoxymethyl)phenyl]methoxy]purin-2-amine is CCCCC(CC)n1cnc2c(OCc3ccc(COC)cc3)nc(N)nc21.
What is the InChIKey of 9-heptan-3-yl-6-[[4-(methoxymethyl)phenyl]methoxy]purin-2-amine?
The InChIKey is HKCRWAIMSAOXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-4-6-7-17(5-2)26-14-23-18-19(26)24-21(22)25-20(18)28-13-16-10-8-15(9-11-16)12-27-3/h8-11,14,17H,4-7,12-13H2,1-3H3,(H2,22,24,25).
What are the key properties of 9-heptan-3-yl-6-[[4-(methoxymethyl)phenyl]methoxy]purin-2-amine?
9-heptan-3-yl-6-[[4-(methoxymethyl)phenyl]methoxy]purin-2-amine has a molecular weight of 383.50 g/mol, XLogP of 4.28, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-heptan-3-yl-6-[[4-(methoxymethyl)phenyl]methoxy]purin-2-amine is sourced from PubChem (CID 176553541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).