1-[3-methyl-2,6-dioxo-7-(3-pyrimidin-2-ylsulfanylpropyl)-4,5-dihydropurin-8-yl]piperidine-4-carboxamide

C19H26N8O3S — CID 78351082

IUPAC1-[3-methyl-2,6-dioxo-7-(3-pyrimidin-2-ylsulfanylpropyl)-4,5-dihydropurin-8-yl]piperidine-4-carboxamide
SMILESCN1C(=O)NC(=O)C2C1N=C(N1CCC(C(N)=O)CC1)N2CCCSc1ncccn1
InChIInChI=1S/C19H26N8O3S/c1-25-15-13(16(29)24-19(25)30)27(8-3-11-31-17-21-6-2-7-22-17)18(23-15)26-9-4-12(5-10-26)14(20)28/h2,6-7,12-13,15H,3-5,8-11H2,1H3,(H2,20,28)(H,24,29,30)
InChIKeyOFDLBKZRHAJLMP-UHFFFAOYSA-N
MW446.54 g/mol
LogP-0.30
Rot. Bonds6

About 1-[3-methyl-2,6-dioxo-7-(3-pyrimidin-2-ylsulfanylpropyl)-4,5-dihydropurin-8-yl]piperidine-4-carboxamide

1-[3-methyl-2,6-dioxo-7-(3-pyrimidin-2-ylsulfanylpropyl)-4,5-dihydropurin-8-yl]piperidine-4-carboxamide (PubChem CID 78351082) has the molecular formula C19H26N8O3S and a molecular weight of 446.54 g/mol. Its IUPAC name is 1-[3-methyl-2,6-dioxo-7-(3-pyrimidin-2-ylsulfanylpropyl)-4,5-dihydropurin-8-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-methyl-2,6-dioxo-7-(3-pyrimidin-2-ylsulfanylpropyl)-4,5-dihydropurin-8-yl]piperidine-4-carboxamide
PubChem CID78351082
Molecular FormulaC19H26N8O3S
Molecular Weight446.54 g/mol
Exact Mass446.18
IUPAC Name1-[3-methyl-2,6-dioxo-7-(3-pyrimidin-2-ylsulfanylpropyl)-4,5-dihydropurin-8-yl]piperidine-4-carboxamide
SMILESCN1C(=O)NC(=O)C2C1N=C(N1CCC(C(N)=O)CC1)N2CCCSc1ncccn1
InChIInChI=1S/C19H26N8O3S/c1-25-15-13(16(29)24-19(25)30)27(8-3-11-31-17-21-6-2-7-22-17)18(23-15)26-9-4-12(5-10-26)14(20)28/h2,6-7,12-13,15H,3-5,8-11H2,1H3,(H2,20,28)(H,24,29,30)
InChIKeyOFDLBKZRHAJLMP-UHFFFAOYSA-N
XLogP-0.30
TPSA137.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-2,6-dioxo-7-(3-pyrimidin-2-ylsulfanylpropyl)-4,5-dihydropurin-8-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[3-methyl-2,6-dioxo-7-(3-pyrimidin-2-ylsulfanylpropyl)-4,5-dihydropurin-8-yl]piperidine-4-carboxamide (CID 78351082) is 1-[3-methyl-2,6-dioxo-7-(3-pyrimidin-2-ylsulfanylpropyl)-4,5-dihydropurin-8-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-methyl-2,6-dioxo-7-(3-pyrimidin-2-ylsulfanylpropyl)-4,5-dihydropurin-8-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[3-methyl-2,6-dioxo-7-(3-pyrimidin-2-ylsulfanylpropyl)-4,5-dihydropurin-8-yl]piperidine-4-carboxamide is CN1C(=O)NC(=O)C2C1N=C(N1CCC(C(N)=O)CC1)N2CCCSc1ncccn1.
What is the InChIKey of 1-[3-methyl-2,6-dioxo-7-(3-pyrimidin-2-ylsulfanylpropyl)-4,5-dihydropurin-8-yl]piperidine-4-carboxamide?
The InChIKey is OFDLBKZRHAJLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N8O3S/c1-25-15-13(16(29)24-19(25)30)27(8-3-11-31-17-21-6-2-7-22-17)18(23-15)26-9-4-12(5-10-26)14(20)28/h2,6-7,12-13,15H,3-5,8-11H2,1H3,(H2,20,28)(H,24,29,30).
What are the key properties of 1-[3-methyl-2,6-dioxo-7-(3-pyrimidin-2-ylsulfanylpropyl)-4,5-dihydropurin-8-yl]piperidine-4-carboxamide?
1-[3-methyl-2,6-dioxo-7-(3-pyrimidin-2-ylsulfanylpropyl)-4,5-dihydropurin-8-yl]piperidine-4-carboxamide has a molecular weight of 446.54 g/mol, XLogP of -0.30, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-2,6-dioxo-7-(3-pyrimidin-2-ylsulfanylpropyl)-4,5-dihydropurin-8-yl]piperidine-4-carboxamide is sourced from PubChem (CID 78351082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).