2-(1-adamantyl)-N-(7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)acetamide

C20H28N4O3S — CID 59663267

IUPAC2-(1-adamantyl)-N-(7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)acetamide
SMILESCS(=O)(=O)N1CCc2c(ncnc2NC(=O)CC23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C20H28N4O3S/c1-28(26,27)24-3-2-16-17(11-24)21-12-22-19(16)23-18(25)10-20-7-13-4-14(8-20)6-15(5-13)9-20/h12-15H,2-11H2,1H3,(H,21,22,23,25)
InChIKeyZVYAKUREGWEYIR-UHFFFAOYSA-N
MW404.54 g/mol
LogP2.34
Rot. Bonds4

About 2-(1-adamantyl)-N-(7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)acetamide

2-(1-adamantyl)-N-(7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)acetamide (PubChem CID 59663267) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-(7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-(7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)acetamide
PubChem CID59663267
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC Name2-(1-adamantyl)-N-(7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)acetamide
SMILESCS(=O)(=O)N1CCc2c(ncnc2NC(=O)CC23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C20H28N4O3S/c1-28(26,27)24-3-2-16-17(11-24)21-12-22-19(16)23-18(25)10-20-7-13-4-14(8-20)6-15(5-13)9-20/h12-15H,2-11H2,1H3,(H,21,22,23,25)
InChIKeyZVYAKUREGWEYIR-UHFFFAOYSA-N
XLogP2.34
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-(7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)acetamide?
The IUPAC name of 2-(1-adamantyl)-N-(7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)acetamide (CID 59663267) is 2-(1-adamantyl)-N-(7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-(7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-(7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)acetamide is CS(=O)(=O)N1CCc2c(ncnc2NC(=O)CC23CC4CC(CC(C4)C2)C3)C1.
What is the InChIKey of 2-(1-adamantyl)-N-(7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)acetamide?
The InChIKey is ZVYAKUREGWEYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-28(26,27)24-3-2-16-17(11-24)21-12-22-19(16)23-18(25)10-20-7-13-4-14(8-20)6-15(5-13)9-20/h12-15H,2-11H2,1H3,(H,21,22,23,25).
What are the key properties of 2-(1-adamantyl)-N-(7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)acetamide?
2-(1-adamantyl)-N-(7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)acetamide has a molecular weight of 404.54 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-(7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)acetamide is sourced from PubChem (CID 59663267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).