7-methyl-9-[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]purin-8-one

C17H21N5OS — CID 87051749

IUPAC7-methyl-9-[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]purin-8-one
SMILESCc1ccc(CN2CCCC(n3c(=O)n(C)c4cncnc43)C2)s1
InChIInChI=1S/C17H21N5OS/c1-12-5-6-14(24-12)10-21-7-3-4-13(9-21)22-16-15(8-18-11-19-16)20(2)17(22)23/h5-6,8,11,13H,3-4,7,9-10H2,1-2H3
InChIKeyLASSCGCTKIFINH-UHFFFAOYSA-N
MW343.46 g/mol
LogP2.34
Rot. Bonds3

About 7-methyl-9-[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]purin-8-one

7-methyl-9-[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]purin-8-one (PubChem CID 87051749) has the molecular formula C17H21N5OS and a molecular weight of 343.46 g/mol. Its IUPAC name is 7-methyl-9-[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]purin-8-one.

Molecular Properties

Compound Name7-methyl-9-[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]purin-8-one
PubChem CID87051749
Molecular FormulaC17H21N5OS
Molecular Weight343.46 g/mol
Exact Mass343.15
IUPAC Name7-methyl-9-[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]purin-8-one
SMILESCc1ccc(CN2CCCC(n3c(=O)n(C)c4cncnc43)C2)s1
InChIInChI=1S/C17H21N5OS/c1-12-5-6-14(24-12)10-21-7-3-4-13(9-21)22-16-15(8-18-11-19-16)20(2)17(22)23/h5-6,8,11,13H,3-4,7,9-10H2,1-2H3
InChIKeyLASSCGCTKIFINH-UHFFFAOYSA-N
XLogP2.34
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-9-[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]purin-8-one?
The IUPAC name of 7-methyl-9-[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]purin-8-one (CID 87051749) is 7-methyl-9-[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]purin-8-one.
What is the SMILES notation for 7-methyl-9-[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]purin-8-one?
The canonical SMILES for 7-methyl-9-[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]purin-8-one is Cc1ccc(CN2CCCC(n3c(=O)n(C)c4cncnc43)C2)s1.
What is the InChIKey of 7-methyl-9-[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]purin-8-one?
The InChIKey is LASSCGCTKIFINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5OS/c1-12-5-6-14(24-12)10-21-7-3-4-13(9-21)22-16-15(8-18-11-19-16)20(2)17(22)23/h5-6,8,11,13H,3-4,7,9-10H2,1-2H3.
What are the key properties of 7-methyl-9-[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]purin-8-one?
7-methyl-9-[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]purin-8-one has a molecular weight of 343.46 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-9-[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]purin-8-one is sourced from PubChem (CID 87051749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).