N-[2-(4-methylsulfanylphenyl)ethyl]-6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-amine

C18H21N5S — CID 20912648

IUPACN-[2-(4-methylsulfanylphenyl)ethyl]-6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-amine
SMILESCSc1ccc(CCNc2ncnc3c2nc2n3CCCC2)cc1
InChIInChI=1S/C18H21N5S/c1-24-14-7-5-13(6-8-14)9-10-19-17-16-18(21-12-20-17)23-11-3-2-4-15(23)22-16/h5-8,12H,2-4,9-11H2,1H3,(H,19,20,21)
InChIKeyBXKPGLISPVMPBU-UHFFFAOYSA-N
MW339.47 g/mol
LogP3.54
Rot. Bonds5

About N-[2-(4-methylsulfanylphenyl)ethyl]-6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-amine

N-[2-(4-methylsulfanylphenyl)ethyl]-6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-amine (PubChem CID 20912648) has the molecular formula C18H21N5S and a molecular weight of 339.47 g/mol. Its IUPAC name is N-[2-(4-methylsulfanylphenyl)ethyl]-6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-amine.

Molecular Properties

Compound NameN-[2-(4-methylsulfanylphenyl)ethyl]-6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-amine
PubChem CID20912648
Molecular FormulaC18H21N5S
Molecular Weight339.47 g/mol
Exact Mass339.15
IUPAC NameN-[2-(4-methylsulfanylphenyl)ethyl]-6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-amine
SMILESCSc1ccc(CCNc2ncnc3c2nc2n3CCCC2)cc1
InChIInChI=1S/C18H21N5S/c1-24-14-7-5-13(6-8-14)9-10-19-17-16-18(21-12-20-17)23-11-3-2-4-15(23)22-16/h5-8,12H,2-4,9-11H2,1H3,(H,19,20,21)
InChIKeyBXKPGLISPVMPBU-UHFFFAOYSA-N
XLogP3.54
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.47
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylsulfanylphenyl)ethyl]-6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-amine?
The IUPAC name of N-[2-(4-methylsulfanylphenyl)ethyl]-6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-amine (CID 20912648) is N-[2-(4-methylsulfanylphenyl)ethyl]-6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-amine.
What is the SMILES notation for N-[2-(4-methylsulfanylphenyl)ethyl]-6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-amine?
The canonical SMILES for N-[2-(4-methylsulfanylphenyl)ethyl]-6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-amine is CSc1ccc(CCNc2ncnc3c2nc2n3CCCC2)cc1.
What is the InChIKey of N-[2-(4-methylsulfanylphenyl)ethyl]-6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-amine?
The InChIKey is BXKPGLISPVMPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5S/c1-24-14-7-5-13(6-8-14)9-10-19-17-16-18(21-12-20-17)23-11-3-2-4-15(23)22-16/h5-8,12H,2-4,9-11H2,1H3,(H,19,20,21).
What are the key properties of N-[2-(4-methylsulfanylphenyl)ethyl]-6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-amine?
N-[2-(4-methylsulfanylphenyl)ethyl]-6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-amine has a molecular weight of 339.47 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylsulfanylphenyl)ethyl]-6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-amine is sourced from PubChem (CID 20912648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).