3-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-8-propan-2-yl-7H-purin-6-imine;hydrochloride

C23H26ClN5O2 — CID 135815292

IUPAC3-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-8-propan-2-yl-7H-purin-6-imine;hydrochloride
SMILESCl.[H]/N=c1\ncn(Cc2ccc(OC)c(OCc3ccccc3)c2)c2nc(C(C)C)[nH]c12
InChIInChI=1S/C23H25N5O2.ClH/c1-15(2)22-26-20-21(24)25-14-28(23(20)27-22)12-17-9-10-18(29-3)19(11-17)30-13-16-7-5-4-6-8-16;/h4-11,14-15,24H,12-13H2,1-3H3,(H,26,27);1H/b24-21-;
InChIKeyGHLVGAKNHGOPSQ-KKPJOBIBSA-N
MW439.95 g/mol
LogP4.42
Rot. Bonds7

About 3-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-8-propan-2-yl-7H-purin-6-imine;hydrochloride

3-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-8-propan-2-yl-7H-purin-6-imine;hydrochloride (PubChem CID 135815292) has the molecular formula C23H26ClN5O2 and a molecular weight of 439.95 g/mol. Its IUPAC name is 3-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-8-propan-2-yl-7H-purin-6-imine;hydrochloride.

Molecular Properties

Compound Name3-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-8-propan-2-yl-7H-purin-6-imine;hydrochloride
PubChem CID135815292
Molecular FormulaC23H26ClN5O2
Molecular Weight439.95 g/mol
Exact Mass439.18
IUPAC Name3-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-8-propan-2-yl-7H-purin-6-imine;hydrochloride
SMILESCl.[H]/N=c1\ncn(Cc2ccc(OC)c(OCc3ccccc3)c2)c2nc(C(C)C)[nH]c12
InChIInChI=1S/C23H25N5O2.ClH/c1-15(2)22-26-20-21(24)25-14-28(23(20)27-22)12-17-9-10-18(29-3)19(11-17)30-13-16-7-5-4-6-8-16;/h4-11,14-15,24H,12-13H2,1-3H3,(H,26,27);1H/b24-21-;
InChIKeyGHLVGAKNHGOPSQ-KKPJOBIBSA-N
XLogP4.42
TPSA88.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.95
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-propan-2-yl-7H-purin-6-imine
CID 135523714
3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[1-[(3,4-dimethoxyphenyl)methoxy]propan-2-yl]-7H-purin-6-imine
CID 135404359
3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[1-[(4-fluorophenyl)methoxy]propan-2-yl]-7H-purin-6-imine
CID 135517232
2-[3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-imino-7H-purin-8-yl]propan-2-ol
CID 135449931
3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[2-[(4-fluorophenyl)methoxy]propan-2-yl]-7H-purin-6-imine
CID 135481044
3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[2-(thiophen-3-ylmethoxy)propan-2-yl]-7H-purin-6-imine
CID 135440182
1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
CID 2900377
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-methylpiperazine
CID 782865
1-[(3,4-dimethoxyphenyl)methyl]-2-(4-phenylmethoxyphenyl)pyrrole
CID 174871893
3-benzyl-8-[2-(4-chlorophenoxy)ethylsulfanyl]-7H-purin-6-imine
CID 135475135
(4-methoxy-3-phenylmethoxyphenyl)methanamine
CID 12649335
4-benzyl-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidine
CID 1376263

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-8-propan-2-yl-7H-purin-6-imine;hydrochloride?
The IUPAC name of 3-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-8-propan-2-yl-7H-purin-6-imine;hydrochloride (CID 135815292) is 3-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-8-propan-2-yl-7H-purin-6-imine;hydrochloride.
What is the SMILES notation for 3-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-8-propan-2-yl-7H-purin-6-imine;hydrochloride?
The canonical SMILES for 3-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-8-propan-2-yl-7H-purin-6-imine;hydrochloride is Cl.[H]/N=c1\ncn(Cc2ccc(OC)c(OCc3ccccc3)c2)c2nc(C(C)C)[nH]c12.
What is the InChIKey of 3-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-8-propan-2-yl-7H-purin-6-imine;hydrochloride?
The InChIKey is GHLVGAKNHGOPSQ-KKPJOBIBSA-N. The full InChI is InChI=1S/C23H25N5O2.ClH/c1-15(2)22-26-20-21(24)25-14-28(23(20)27-22)12-17-9-10-18(29-3)19(11-17)30-13-16-7-5-4-6-8-16;/h4-11,14-15,24H,12-13H2,1-3H3,(H,26,27);1H/b24-21-;.
What are the key properties of 3-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-8-propan-2-yl-7H-purin-6-imine;hydrochloride?
3-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-8-propan-2-yl-7H-purin-6-imine;hydrochloride has a molecular weight of 439.95 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-8-propan-2-yl-7H-purin-6-imine;hydrochloride is sourced from PubChem (CID 135815292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).