2-[[5,5-dimethyl-2-[4-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]-6,7-dihydrocyclopenta[d]pyrimidin-4-yl]-methylamino]-N-(6-methyl-3-pyridinyl)acetamide

C30H38N6O4 — CID 157029675

About 2-[[5,5-dimethyl-2-[4-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]-6,7-dihydrocyclopenta[d]pyrimidin-4-yl]-methylamino]-N-(6-methyl-3-pyridinyl)acetamide

2-[[5,5-dimethyl-2-[4-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]-6,7-dihydrocyclopenta[d]pyrimidin-4-yl]-methylamino]-N-(6-methyl-3-pyridinyl)acetamide (PubChem CID 157029675) has the molecular formula C30H38N6O4 and a molecular weight of 546.67 g/mol. Its IUPAC name is 2-[[5,5-dimethyl-2-[4-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]-6,7-dihydrocyclopenta[d]pyrimidin-4-yl]-methylamino]-N-(6-methyl-3-pyridinyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5,5-dimethyl-2-[4-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]-6,7-dihydrocyclopenta[d]pyrimidin-4-yl]-methylamino]-N-(6-methyl-3-pyridinyl)acetamide
• PubChem CID: 157029675
• Molecular Formula: C30H38N6O4
• Molecular Weight: 546.67 g/mol
• Exact Mass: 546.30
• IUPAC Name: 2-[[5,5-dimethyl-2-[4-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]-6,7-dihydrocyclopenta[d]pyrimidin-4-yl]-methylamino]-N-(6-methyl-3-pyridinyl)acetamide
• SMILES: Cc1ccc(NC(=O)CN(C)c2nc(-c3cc(OCCOC4CCCCO4)ccn3)nc3c2C(C)(C)CC3)cn1
• InChI: InChI=1S/C30H38N6O4/c1-20-8-9-21(18-32-20)33-25(37)19-36(4)29-27-23(10-12-30(27,2)3)34-28(35-29)24-17-22(11-13-31-24)38-15-16-40-26-7-5-6-14-39-26/h8-9,11,13,17-18,26H,5-7,10,12,14-16,19H2,1-4H3,(H,33,37)
• InChIKey: KOAJFRWFYJCKKP-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 111.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.67
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5,5-dimethyl-2-[4-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]-6,7-dihydrocyclopenta[d]pyrimidin-4-yl]-methylamino]-N-(6-methyl-3-pyridinyl)acetamide?

The IUPAC name of 2-[[5,5-dimethyl-2-[4-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]-6,7-dihydrocyclopenta[d]pyrimidin-4-yl]-methylamino]-N-(6-methyl-3-pyridinyl)acetamide (CID 157029675) is 2-[[5,5-dimethyl-2-[4-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]-6,7-dihydrocyclopenta[d]pyrimidin-4-yl]-methylamino]-N-(6-methyl-3-pyridinyl)acetamide.

What is the SMILES notation for 2-[[5,5-dimethyl-2-[4-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]-6,7-dihydrocyclopenta[d]pyrimidin-4-yl]-methylamino]-N-(6-methyl-3-pyridinyl)acetamide?

The canonical SMILES for 2-[[5,5-dimethyl-2-[4-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]-6,7-dihydrocyclopenta[d]pyrimidin-4-yl]-methylamino]-N-(6-methyl-3-pyridinyl)acetamide is Cc1ccc(NC(=O)CN(C)c2nc(-c3cc(OCCOC4CCCCO4)ccn3)nc3c2C(C)(C)CC3)cn1.

What is the InChIKey of 2-[[5,5-dimethyl-2-[4-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]-6,7-dihydrocyclopenta[d]pyrimidin-4-yl]-methylamino]-N-(6-methyl-3-pyridinyl)acetamide?

The InChIKey is KOAJFRWFYJCKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O4/c1-20-8-9-21(18-32-20)33-25(37)19-36(4)29-27-23(10-12-30(27,2)3)34-28(35-29)24-17-22(11-13-31-24)38-15-16-40-26-7-5-6-14-39-26/h8-9,11,13,17-18,26H,5-7,10,12,14-16,19H2,1-4H3,(H,33,37).

What are the key properties of 2-[[5,5-dimethyl-2-[4-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]-6,7-dihydrocyclopenta[d]pyrimidin-4-yl]-methylamino]-N-(6-methyl-3-pyridinyl)acetamide?

2-[[5,5-dimethyl-2-[4-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]-6,7-dihydrocyclopenta[d]pyrimidin-4-yl]-methylamino]-N-(6-methyl-3-pyridinyl)acetamide has a molecular weight of 546.67 g/mol, XLogP of 4.46, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5,5-dimethyl-2-[4-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]-6,7-dihydrocyclopenta[d]pyrimidin-4-yl]-methylamino]-N-(6-methyl-3-pyridinyl)acetamide is sourced from PubChem (CID 157029675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).