6-methylsulfanyl-9-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]purine

C18H23N7S — CID 46903608

IUPAC6-methylsulfanyl-9-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]purine
SMILESCSc1ncnc2c1ncn2CCCN1CCN(c2ccccn2)CC1
InChIInChI=1S/C18H23N7S/c1-26-18-16-17(20-13-21-18)25(14-22-16)8-4-7-23-9-11-24(12-10-23)15-5-2-3-6-19-15/h2-3,5-6,13-14H,4,7-12H2,1H3
InChIKeyBLNXRRPAOHEWBQ-UHFFFAOYSA-N
MW369.50 g/mol
LogP2.16
Rot. Bonds6

About 6-methylsulfanyl-9-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]purine

6-methylsulfanyl-9-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]purine (PubChem CID 46903608) has the molecular formula C18H23N7S and a molecular weight of 369.50 g/mol. Its IUPAC name is 6-methylsulfanyl-9-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]purine.

Molecular Properties

Compound Name6-methylsulfanyl-9-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]purine
PubChem CID46903608
Molecular FormulaC18H23N7S
Molecular Weight369.50 g/mol
Exact Mass369.17
IUPAC Name6-methylsulfanyl-9-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]purine
SMILESCSc1ncnc2c1ncn2CCCN1CCN(c2ccccn2)CC1
InChIInChI=1S/C18H23N7S/c1-26-18-16-17(20-13-21-18)25(14-22-16)8-4-7-23-9-11-24(12-10-23)15-5-2-3-6-19-15/h2-3,5-6,13-14H,4,7-12H2,1H3
InChIKeyBLNXRRPAOHEWBQ-UHFFFAOYSA-N
XLogP2.16
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.50
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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2-(1,4''-Bipiperidin-1''-yl)thiazolo[4,5-c]pyridine
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2-Methyl-N-{2-[4-(Methylsulfonyl)piperidin-1-Yl]pyrimidin-4-Yl}-1-(Propan-2-Yl)-1h-Imidazo[4,5-C]pyridin-6-Amine
CID 91971390
7-(4-Prop-2-enylpiperazin-1-yl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 10637485
8-(4-Prop-2-enylpiperazin-1-yl)-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
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CID 19978038
7-[7-[4-(4-Methylpiperazin-1-yl)phenyl]imidazo[1,2-a]pyridin-3-yl]thieno[2,3-b]pyrazine
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N-cyclopentyl-4-methyl-5-[2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-2-amine
CID 126534285
2-[(4,6-Dimethylpyrimidin-2-yl)sulfanylmethyl]imidazo[1,2-a]pyridine
CID 914229
N-(2-aminoethyl)-12-methyl-4-(pyridin-2-yl)-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 25093432

Frequently Asked Questions

What is the IUPAC name of 6-methylsulfanyl-9-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]purine?
The IUPAC name of 6-methylsulfanyl-9-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]purine (CID 46903608) is 6-methylsulfanyl-9-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]purine.
What is the SMILES notation for 6-methylsulfanyl-9-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]purine?
The canonical SMILES for 6-methylsulfanyl-9-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]purine is CSc1ncnc2c1ncn2CCCN1CCN(c2ccccn2)CC1.
What is the InChIKey of 6-methylsulfanyl-9-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]purine?
The InChIKey is BLNXRRPAOHEWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7S/c1-26-18-16-17(20-13-21-18)25(14-22-16)8-4-7-23-9-11-24(12-10-23)15-5-2-3-6-19-15/h2-3,5-6,13-14H,4,7-12H2,1H3.
What are the key properties of 6-methylsulfanyl-9-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]purine?
6-methylsulfanyl-9-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]purine has a molecular weight of 369.50 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfanyl-9-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]purine is sourced from PubChem (CID 46903608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).