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

C27H32N4O3 — CID 59663531

IUPAC2-(1-adamantyl)-N-[7-(2-phenoxyacetyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)Nc1ncnc2c1CCN(C(=O)COc1ccccc1)C2
InChIInChI=1S/C27H32N4O3/c32-24(14-27-11-18-8-19(12-27)10-20(9-18)13-27)30-26-22-6-7-31(15-23(22)28-17-29-26)25(33)16-34-21-4-2-1-3-5-21/h1-5,17-20H,6-16H2,(H,28,29,30,32)
InChIKeyJRSSXORNKJIYME-UHFFFAOYSA-N
MW460.58 g/mol
LogP3.99
Rot. Bonds6

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

2-(1-adamantyl)-N-[7-(2-phenoxyacetyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide (PubChem CID 59663531) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[7-(2-phenoxyacetyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[7-(2-phenoxyacetyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide
PubChem CID59663531
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC Name2-(1-adamantyl)-N-[7-(2-phenoxyacetyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)Nc1ncnc2c1CCN(C(=O)COc1ccccc1)C2
InChIInChI=1S/C27H32N4O3/c32-24(14-27-11-18-8-19(12-27)10-20(9-18)13-27)30-26-22-6-7-31(15-23(22)28-17-29-26)25(33)16-34-21-4-2-1-3-5-21/h1-5,17-20H,6-16H2,(H,28,29,30,32)
InChIKeyJRSSXORNKJIYME-UHFFFAOYSA-N
XLogP3.99
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.99
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-(2-phenoxyacetyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[7-(2-phenoxyacetyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide (CID 59663531) is 2-(1-adamantyl)-N-[7-(2-phenoxyacetyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[7-(2-phenoxyacetyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[7-(2-phenoxyacetyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide is O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ncnc2c1CCN(C(=O)COc1ccccc1)C2.
What is the InChIKey of 2-(1-adamantyl)-N-[7-(2-phenoxyacetyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide?
The InChIKey is JRSSXORNKJIYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3/c32-24(14-27-11-18-8-19(12-27)10-20(9-18)13-27)30-26-22-6-7-31(15-23(22)28-17-29-26)25(33)16-34-21-4-2-1-3-5-21/h1-5,17-20H,6-16H2,(H,28,29,30,32).
What are the key properties of 2-(1-adamantyl)-N-[7-(2-phenoxyacetyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide?
2-(1-adamantyl)-N-[7-(2-phenoxyacetyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide has a molecular weight of 460.58 g/mol, XLogP of 3.99, 6 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-(2-phenoxyacetyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 59663531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).