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

C30H34N6O2 — CID 59663433

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

2-(1-adamantyl)-N-[7-(5-methyl-1-phenylpyrazole-4-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide (PubChem CID 59663433) has the molecular formula C30H34N6O2 and a molecular weight of 510.64 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[7-(5-methyl-1-phenylpyrazole-4-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide.

Molecular Properties

• Compound Name: 2-(1-adamantyl)-N-[7-(5-methyl-1-phenylpyrazole-4-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide
• PubChem CID: 59663433
• Molecular Formula: C30H34N6O2
• Molecular Weight: 510.64 g/mol
• Exact Mass: 510.27
• IUPAC Name: 2-(1-adamantyl)-N-[7-(5-methyl-1-phenylpyrazole-4-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide
• SMILES: Cc1c(C(=O)N2CCc3c(ncnc3NC(=O)CC34CC5CC(CC(C5)C3)C4)C2)cnn1-c1ccccc1
• InChI: InChI=1S/C30H34N6O2/c1-19-25(16-33-36(19)23-5-3-2-4-6-23)29(38)35-8-7-24-26(17-35)31-18-32-28(24)34-27(37)15-30-12-20-9-21(13-30)11-22(10-20)14-30/h2-6,16,18,20-22H,7-15,17H2,1H3,(H,31,32,34,37)
• InChIKey: DDACXXSQHKZKDE-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 93.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.64
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[7-(5-methyl-1-phenylpyrazole-4-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide?

The IUPAC name of 2-(1-adamantyl)-N-[7-(5-methyl-1-phenylpyrazole-4-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide (CID 59663433) is 2-(1-adamantyl)-N-[7-(5-methyl-1-phenylpyrazole-4-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide.

What is the SMILES notation for 2-(1-adamantyl)-N-[7-(5-methyl-1-phenylpyrazole-4-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide?

The canonical SMILES for 2-(1-adamantyl)-N-[7-(5-methyl-1-phenylpyrazole-4-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide is Cc1c(C(=O)N2CCc3c(ncnc3NC(=O)CC34CC5CC(CC(C5)C3)C4)C2)cnn1-c1ccccc1.

What is the InChIKey of 2-(1-adamantyl)-N-[7-(5-methyl-1-phenylpyrazole-4-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide?

The InChIKey is DDACXXSQHKZKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O2/c1-19-25(16-33-36(19)23-5-3-2-4-6-23)29(38)35-8-7-24-26(17-35)31-18-32-28(24)34-27(37)15-30-12-20-9-21(13-30)11-22(10-20)14-30/h2-6,16,18,20-22H,7-15,17H2,1H3,(H,31,32,34,37).

What are the key properties of 2-(1-adamantyl)-N-[7-(5-methyl-1-phenylpyrazole-4-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide?

2-(1-adamantyl)-N-[7-(5-methyl-1-phenylpyrazole-4-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide has a molecular weight of 510.64 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-adamantyl)-N-[7-(5-methyl-1-phenylpyrazole-4-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 59663433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).