cis-(1S,2R)-N-[5-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]ethynyl]-8-(trideuteriomethylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide

C24H27N7O2 — CID 178122878

About cis-(1S,2R)-N-[5-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]ethynyl]-8-(trideuteriomethylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide

cis-(1S,2R)-N-[5-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]ethynyl]-8-(trideuteriomethylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide (PubChem CID 178122878) has the molecular formula C24H27N7O2 and a molecular weight of 448.55 g/mol. Its IUPAC name is cis-(1S,2R)-N-[5-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]ethynyl]-8-(trideuteriomethylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1S,2R)-N-[5-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]ethynyl]-8-(trideuteriomethylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide
• PubChem CID: 178122878
• Molecular Formula: C24H27N7O2
• Molecular Weight: 448.55 g/mol
• Exact Mass: 448.24
• IUPAC Name: cis-(1S,2R)-N-[5-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]ethynyl]-8-(trideuteriomethylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide
• SMILES: [2H]C([2H])([2H])Nc1ncc(C#Cc2ccc(CNCCOC)cn2)c2cc(NC(=O)[C@H]3C[C@H]3C)nnc12
• InChI: InChI=1S/C24H27N7O2/c1-15-10-19(15)24(32)29-21-11-20-17(14-28-23(25-2)22(20)31-30-21)5-7-18-6-4-16(13-27-18)12-26-8-9-33-3/h4,6,11,13-15,19,26H,8-10,12H2,1-3H3,(H,25,28)(H,29,30,32)/t15-,19+/m1/s1/i2D3
• InChIKey: VAKJVMUSMIFFJU-LJLPZBPZSA-N
• XLogP: 2.19
• TPSA: 113.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.55
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-N-[5-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]ethynyl]-8-(trideuteriomethylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide?

The IUPAC name of cis-(1S,2R)-N-[5-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]ethynyl]-8-(trideuteriomethylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide (CID 178122878) is cis-(1S,2R)-N-[5-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]ethynyl]-8-(trideuteriomethylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide.

What is the SMILES notation for cis-(1S,2R)-N-[5-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]ethynyl]-8-(trideuteriomethylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide?

The canonical SMILES for cis-(1S,2R)-N-[5-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]ethynyl]-8-(trideuteriomethylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide is [2H]C([2H])([2H])Nc1ncc(C#Cc2ccc(CNCCOC)cn2)c2cc(NC(=O)[C@H]3C[C@H]3C)nnc12.

What is the InChIKey of cis-(1S,2R)-N-[5-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]ethynyl]-8-(trideuteriomethylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide?

The InChIKey is VAKJVMUSMIFFJU-LJLPZBPZSA-N. The full InChI is InChI=1S/C24H27N7O2/c1-15-10-19(15)24(32)29-21-11-20-17(14-28-23(25-2)22(20)31-30-21)5-7-18-6-4-16(13-27-18)12-26-8-9-33-3/h4,6,11,13-15,19,26H,8-10,12H2,1-3H3,(H,25,28)(H,29,30,32)/t15-,19+/m1/s1/i2D3.

What are the key properties of cis-(1S,2R)-N-[5-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]ethynyl]-8-(trideuteriomethylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide?

cis-(1S,2R)-N-[5-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]ethynyl]-8-(trideuteriomethylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide has a molecular weight of 448.55 g/mol, XLogP of 2.19, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2R)-N-[5-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]ethynyl]-8-(trideuteriomethylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 178122878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).