N-tert-butyl-2-[methyl-[2-[4-(2-pyridazin-3-yloxyethoxy)-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]acetamide

C25H31N7O3 — CID 157029590

About N-tert-butyl-2-[methyl-[2-[4-(2-pyridazin-3-yloxyethoxy)-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]acetamide

N-tert-butyl-2-[methyl-[2-[4-(2-pyridazin-3-yloxyethoxy)-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]acetamide (PubChem CID 157029590) has the molecular formula C25H31N7O3 and a molecular weight of 477.57 g/mol. Its IUPAC name is N-tert-butyl-2-[methyl-[2-[4-(2-pyridazin-3-yloxyethoxy)-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]acetamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[methyl-[2-[4-(2-pyridazin-3-yloxyethoxy)-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]acetamide
• PubChem CID: 157029590
• Molecular Formula: C25H31N7O3
• Molecular Weight: 477.57 g/mol
• Exact Mass: 477.25
• IUPAC Name: N-tert-butyl-2-[methyl-[2-[4-(2-pyridazin-3-yloxyethoxy)-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]acetamide
• SMILES: CN(CC(=O)NC(C)(C)C)c1nc(-c2cc(OCCOc3cccnn3)ccn2)nc2c1CCC2
• InChI: InChI=1S/C25H31N7O3/c1-25(2,3)30-21(33)16-32(4)24-18-7-5-8-19(18)28-23(29-24)20-15-17(10-12-26-20)34-13-14-35-22-9-6-11-27-31-22/h6,9-12,15H,5,7-8,13-14,16H2,1-4H3,(H,30,33)
• InChIKey: PBUGFCASCTULFX-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 115.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.57
LogP ≤ 5	2.63
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 N-tert-butyl-2-[methyl-[2-[4-(2-pyridazin-3-yloxyethoxy)-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]acetamide?

The IUPAC name of N-tert-butyl-2-[methyl-[2-[4-(2-pyridazin-3-yloxyethoxy)-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]acetamide (CID 157029590) is N-tert-butyl-2-[methyl-[2-[4-(2-pyridazin-3-yloxyethoxy)-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]acetamide.

What is the SMILES notation for N-tert-butyl-2-[methyl-[2-[4-(2-pyridazin-3-yloxyethoxy)-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]acetamide?

The canonical SMILES for N-tert-butyl-2-[methyl-[2-[4-(2-pyridazin-3-yloxyethoxy)-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]acetamide is CN(CC(=O)NC(C)(C)C)c1nc(-c2cc(OCCOc3cccnn3)ccn2)nc2c1CCC2.

What is the InChIKey of N-tert-butyl-2-[methyl-[2-[4-(2-pyridazin-3-yloxyethoxy)-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]acetamide?

The InChIKey is PBUGFCASCTULFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O3/c1-25(2,3)30-21(33)16-32(4)24-18-7-5-8-19(18)28-23(29-24)20-15-17(10-12-26-20)34-13-14-35-22-9-6-11-27-31-22/h6,9-12,15H,5,7-8,13-14,16H2,1-4H3,(H,30,33).

What are the key properties of N-tert-butyl-2-[methyl-[2-[4-(2-pyridazin-3-yloxyethoxy)-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]acetamide?

N-tert-butyl-2-[methyl-[2-[4-(2-pyridazin-3-yloxyethoxy)-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]acetamide has a molecular weight of 477.57 g/mol, XLogP of 2.63, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[methyl-[2-[4-(2-pyridazin-3-yloxyethoxy)-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]acetamide is sourced from PubChem (CID 157029590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).