4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-6-[[4-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-(2,2,2-trideuterioethyl)pyridazine-3-carboxamide

C26H27FN8O3 — CID 157028716

About 4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-6-[[4-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-(2,2,2-trideuterioethyl)pyridazine-3-carboxamide

4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-6-[[4-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-(2,2,2-trideuterioethyl)pyridazine-3-carboxamide (PubChem CID 157028716) has the molecular formula C26H27FN8O3 and a molecular weight of 521.57 g/mol. Its IUPAC name is 4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-6-[[4-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-(2,2,2-trideuterioethyl)pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-6-[[4-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-(2,2,2-trideuterioethyl)pyridazine-3-carboxamide
• PubChem CID: 157028716
• Molecular Formula: C26H27FN8O3
• Molecular Weight: 521.57 g/mol
• Exact Mass: 521.24
• IUPAC Name: 4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-6-[[4-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-(2,2,2-trideuterioethyl)pyridazine-3-carboxamide
• SMILES: [2H]C([2H])([2H])CNC(=O)c1nnc(Nc2cc(C(C)(C)O)ccn2)cc1Nc1cccc(-c2ncc(F)cn2)c1OC
• InChI: InChI=1S/C26H27FN8O3/c1-5-28-25(36)22-19(12-21(34-35-22)33-20-11-15(9-10-29-20)26(2,3)37)32-18-8-6-7-17(23(18)38-4)24-30-13-16(27)14-31-24/h6-14,37H,5H2,1-4H3,(H,28,36)(H2,29,32,33,34)/i1D3
• InChIKey: CKFIGJLFHAPYSH-FIBGUPNXSA-N
• XLogP: 3.94
• TPSA: 147.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.57
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-6-[[4-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-(2,2,2-trideuterioethyl)pyridazine-3-carboxamide?

The IUPAC name of 4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-6-[[4-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-(2,2,2-trideuterioethyl)pyridazine-3-carboxamide (CID 157028716) is 4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-6-[[4-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-(2,2,2-trideuterioethyl)pyridazine-3-carboxamide.

What is the SMILES notation for 4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-6-[[4-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-(2,2,2-trideuterioethyl)pyridazine-3-carboxamide?

The canonical SMILES for 4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-6-[[4-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-(2,2,2-trideuterioethyl)pyridazine-3-carboxamide is [2H]C([2H])([2H])CNC(=O)c1nnc(Nc2cc(C(C)(C)O)ccn2)cc1Nc1cccc(-c2ncc(F)cn2)c1OC.

What is the InChIKey of 4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-6-[[4-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-(2,2,2-trideuterioethyl)pyridazine-3-carboxamide?

The InChIKey is CKFIGJLFHAPYSH-FIBGUPNXSA-N. The full InChI is InChI=1S/C26H27FN8O3/c1-5-28-25(36)22-19(12-21(34-35-22)33-20-11-15(9-10-29-20)26(2,3)37)32-18-8-6-7-17(23(18)38-4)24-30-13-16(27)14-31-24/h6-14,37H,5H2,1-4H3,(H,28,36)(H2,29,32,33,34)/i1D3.

What are the key properties of 4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-6-[[4-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-(2,2,2-trideuterioethyl)pyridazine-3-carboxamide?

4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-6-[[4-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-(2,2,2-trideuterioethyl)pyridazine-3-carboxamide has a molecular weight of 521.57 g/mol, XLogP of 3.94, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-6-[[4-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-(2,2,2-trideuterioethyl)pyridazine-3-carboxamide is sourced from PubChem (CID 157028716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).