N-[(4-methoxyphenyl)methyl]-2-methylsulfanyl-9-(pyridin-3-ylmethyl)-7,8-dihydropurin-6-amine

C20H22N6OS — CID 154001905

IUPACN-[(4-methoxyphenyl)methyl]-2-methylsulfanyl-9-(pyridin-3-ylmethyl)-7,8-dihydropurin-6-amine
SMILESCOc1ccc(CNc2nc(SC)nc3c2NCN3Cc2cccnc2)cc1
InChIInChI=1S/C20H22N6OS/c1-27-16-7-5-14(6-8-16)11-22-18-17-19(25-20(24-18)28-2)26(13-23-17)12-15-4-3-9-21-10-15/h3-10,23H,11-13H2,1-2H3,(H,22,24,25)
InChIKeyOSQMOICLQWKUFY-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.60
Rot. Bonds7

About N-[(4-methoxyphenyl)methyl]-2-methylsulfanyl-9-(pyridin-3-ylmethyl)-7,8-dihydropurin-6-amine

N-[(4-methoxyphenyl)methyl]-2-methylsulfanyl-9-(pyridin-3-ylmethyl)-7,8-dihydropurin-6-amine (PubChem CID 154001905) has the molecular formula C20H22N6OS and a molecular weight of 394.50 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-2-methylsulfanyl-9-(pyridin-3-ylmethyl)-7,8-dihydropurin-6-amine.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-2-methylsulfanyl-9-(pyridin-3-ylmethyl)-7,8-dihydropurin-6-amine
PubChem CID154001905
Molecular FormulaC20H22N6OS
Molecular Weight394.50 g/mol
Exact Mass394.16
IUPAC NameN-[(4-methoxyphenyl)methyl]-2-methylsulfanyl-9-(pyridin-3-ylmethyl)-7,8-dihydropurin-6-amine
SMILESCOc1ccc(CNc2nc(SC)nc3c2NCN3Cc2cccnc2)cc1
InChIInChI=1S/C20H22N6OS/c1-27-16-7-5-14(6-8-16)11-22-18-17-19(25-20(24-18)28-2)26(13-23-17)12-15-4-3-9-21-10-15/h3-10,23H,11-13H2,1-2H3,(H,22,24,25)
InChIKeyOSQMOICLQWKUFY-UHFFFAOYSA-N
XLogP3.60
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(4-methoxyphenyl)methyl]-2-methylsulfanylpyrido[2,3-d]pyrimidin-4-amine
CID 56969051
1-benzyl-N-[(3-methoxyphenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
CID 72721627
5-N-[(4-methoxyphenyl)methyl]-3-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112951026
3-benzyl-9-[(4-methoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine
CID 59506452
3-fluoro-N-[(4-methoxyphenyl)methyl]pyridin-2-amine
CID 62735098
1-[4-[(3-methoxyphenyl)methylamino]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethanol
CID 142715265
1-[(4-methoxyphenyl)methyl]-2-pyridin-3-ylpiperazine
CID 120768234
4-(methoxymethyl)-N-(pyridin-3-ylmethyl)aniline
CID 83961082
2-(4-methoxyphenyl)-N-(2-pyridin-3-ylethyl)ethanamine
CID 63264861
4-benzylsulfanyl-6-[(4-methoxyphenyl)methylamino]-2-methylsulfanylpyrimidine-5-carboxamide
CID 15979457
2-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)ethanamine;hydrochloride
CID 17292499
2-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)ethanamine;hydrobromide
CID 75531303

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-2-methylsulfanyl-9-(pyridin-3-ylmethyl)-7,8-dihydropurin-6-amine?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-2-methylsulfanyl-9-(pyridin-3-ylmethyl)-7,8-dihydropurin-6-amine (CID 154001905) is N-[(4-methoxyphenyl)methyl]-2-methylsulfanyl-9-(pyridin-3-ylmethyl)-7,8-dihydropurin-6-amine.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-2-methylsulfanyl-9-(pyridin-3-ylmethyl)-7,8-dihydropurin-6-amine?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-2-methylsulfanyl-9-(pyridin-3-ylmethyl)-7,8-dihydropurin-6-amine is COc1ccc(CNc2nc(SC)nc3c2NCN3Cc2cccnc2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-2-methylsulfanyl-9-(pyridin-3-ylmethyl)-7,8-dihydropurin-6-amine?
The InChIKey is OSQMOICLQWKUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6OS/c1-27-16-7-5-14(6-8-16)11-22-18-17-19(25-20(24-18)28-2)26(13-23-17)12-15-4-3-9-21-10-15/h3-10,23H,11-13H2,1-2H3,(H,22,24,25).
What are the key properties of N-[(4-methoxyphenyl)methyl]-2-methylsulfanyl-9-(pyridin-3-ylmethyl)-7,8-dihydropurin-6-amine?
N-[(4-methoxyphenyl)methyl]-2-methylsulfanyl-9-(pyridin-3-ylmethyl)-7,8-dihydropurin-6-amine has a molecular weight of 394.50 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-2-methylsulfanyl-9-(pyridin-3-ylmethyl)-7,8-dihydropurin-6-amine is sourced from PubChem (CID 154001905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).