6-[[5-[2-[2-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide

C47H57FN16O5 — CID 177305983

About 6-[[5-[2-[2-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide

6-[[5-[2-[2-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide (PubChem CID 177305983) has the molecular formula C47H57FN16O5 and a molecular weight of 948.10 g/mol. Its IUPAC name is 6-[[5-[2-[2-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[[5-[2-[2-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
• PubChem CID: 177305983
• Molecular Formula: C47H57FN16O5
• Molecular Weight: 948.10 g/mol
• Exact Mass: 947.49
• IUPAC Name: 6-[[5-[2-[2-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
• SMILES: [2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccc(C(=O)NCCOCCOCCN3CCN(c4cc(N[C@@H]5CCCN(c6cccc(F)c6)C5)ncn4)CC3)cn2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
• InChI: InChI=1S/C47H57FN16O5/c1-49-47(66)43-38(56-37-11-5-10-36(44(37)67-3)45-54-31-61(2)60-45)26-41(58-59-43)57-39-13-12-32(28-51-39)46(65)50-14-21-68-23-24-69-22-20-62-16-18-63(19-17-62)42-27-40(52-30-53-42)55-34-8-6-15-64(29-34)35-9-4-7-33(48)25-35/h4-5,7,9-13,25-28,30-31,34H,6,8,14-24,29H2,1-3H3,(H,49,66)(H,50,65)(H,52,53,55)(H2,51,56,57,58)/t34-/m1/s1/i1D3
• InChIKey: RCUSKJQQPUMOGD-XZEVEHDGSA-N
• XLogP: 4.12
• TPSA: 226.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	948.10
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[5-[2-[2-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?

The IUPAC name of 6-[[5-[2-[2-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide (CID 177305983) is 6-[[5-[2-[2-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide.

What is the SMILES notation for 6-[[5-[2-[2-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?

The canonical SMILES for 6-[[5-[2-[2-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide is [2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccc(C(=O)NCCOCCOCCN3CCN(c4cc(N[C@@H]5CCCN(c6cccc(F)c6)C5)ncn4)CC3)cn2)cc1Nc1cccc(-c2ncn(C)n2)c1OC.

What is the InChIKey of 6-[[5-[2-[2-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?

The InChIKey is RCUSKJQQPUMOGD-XZEVEHDGSA-N. The full InChI is InChI=1S/C47H57FN16O5/c1-49-47(66)43-38(56-37-11-5-10-36(44(37)67-3)45-54-31-61(2)60-45)26-41(58-59-43)57-39-13-12-32(28-51-39)46(65)50-14-21-68-23-24-69-22-20-62-16-18-63(19-17-62)42-27-40(52-30-53-42)55-34-8-6-15-64(29-34)35-9-4-7-33(48)25-35/h4-5,7,9-13,25-28,30-31,34H,6,8,14-24,29H2,1-3H3,(H,49,66)(H,50,65)(H,52,53,55)(H2,51,56,57,58)/t34-/m1/s1/i1D3.

What are the key properties of 6-[[5-[2-[2-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?

6-[[5-[2-[2-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide has a molecular weight of 948.10 g/mol, XLogP of 4.12, 22 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-[2-[2-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide is sourced from PubChem (CID 177305983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).