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

C46H55FN16O3 — CID 177305967

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

6-[[5-[5-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]pentylcarbamoyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide (PubChem CID 177305967) has the molecular formula C46H55FN16O3 and a molecular weight of 902.07 g/mol. Its IUPAC name is 6-[[5-[5-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]pentylcarbamoyl]-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-[5-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]pentylcarbamoyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
• PubChem CID: 177305967
• Molecular Formula: C46H55FN16O3
• Molecular Weight: 902.07 g/mol
• Exact Mass: 901.48
• IUPAC Name: 6-[[5-[5-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]pentylcarbamoyl]-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)NCCCCCN3CCN(c4cc(N[C@@H]5CCCN(c6cccc(F)c6)C5)ncn4)CC3)cn2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
• InChI: InChI=1S/C46H55FN16O3/c1-48-46(65)42-37(55-36-14-8-13-35(43(36)66-3)44-53-30-60(2)59-44)25-40(57-58-42)56-38-16-15-31(27-50-38)45(64)49-17-5-4-6-18-61-20-22-62(23-21-61)41-26-39(51-29-52-41)54-33-11-9-19-63(28-33)34-12-7-10-32(47)24-34/h7-8,10,12-16,24-27,29-30,33H,4-6,9,11,17-23,28H2,1-3H3,(H,48,65)(H,49,64)(H,51,52,54)(H2,50,55,56,57)/t33-/m1/s1/i1D3
• InChIKey: JLDVOKBLXWNDKA-WUCZGAPISA-N
• XLogP: 5.25
• TPSA: 208.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.07
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[5-[5-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]pentylcarbamoyl]-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-[5-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]pentylcarbamoyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide (CID 177305967) is 6-[[5-[5-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]pentylcarbamoyl]-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-[5-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]pentylcarbamoyl]-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-[5-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]pentylcarbamoyl]-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)NCCCCCN3CCN(c4cc(N[C@@H]5CCCN(c6cccc(F)c6)C5)ncn4)CC3)cn2)cc1Nc1cccc(-c2ncn(C)n2)c1OC.

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

The InChIKey is JLDVOKBLXWNDKA-WUCZGAPISA-N. The full InChI is InChI=1S/C46H55FN16O3/c1-48-46(65)42-37(55-36-14-8-13-35(43(36)66-3)44-53-30-60(2)59-44)25-40(57-58-42)56-38-16-15-31(27-50-38)45(64)49-17-5-4-6-18-61-20-22-62(23-21-61)41-26-39(51-29-52-41)54-33-11-9-19-63(28-33)34-12-7-10-32(47)24-34/h7-8,10,12-16,24-27,29-30,33H,4-6,9,11,17-23,28H2,1-3H3,(H,48,65)(H,49,64)(H,51,52,54)(H2,50,55,56,57)/t33-/m1/s1/i1D3.

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

6-[[5-[5-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]pentylcarbamoyl]-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 902.07 g/mol, XLogP of 5.25, 19 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-[5-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]pentylcarbamoyl]-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 177305967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).