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4-(5-fluoro-2-methoxy-3-pyrimidin-2-ylanilino)-6-[[4-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide

C25H25FN8O3 — CID 157028782

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-(5-fluoro-2-methoxy-3-pyrimidin-2-ylanilino)-6-[[4-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(Nc2cc(C(C)(C)O)ccn2)cc1Nc1cc(F)cc(-c2ncccn2)c1OC
InChIInChI=1S/C25H25FN8O3/c1-25(2,36)14-6-9-28-19(10-14)32-20-13-17(21(34-33-20)24(35)27-3)31-18-12-15(26)11-16(22(18)37-4)23-29-7-5-8-30-23/h5-13,36H,1-4H3,(H,27,35)(H2,28,31,32,33)/i3D3
InChIKeyRPSUMUABZNMGFC-HPRDVNIFSA-N
MW507.54 g/mol
LogP3.55
Rot. Bonds9

About 4-(5-fluoro-2-methoxy-3-pyrimidin-2-ylanilino)-6-[[4-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide

4-(5-fluoro-2-methoxy-3-pyrimidin-2-ylanilino)-6-[[4-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide (PubChem CID 157028782) has the molecular formula C25H25FN8O3 and a molecular weight of 507.54 g/mol. Its IUPAC name is 4-(5-fluoro-2-methoxy-3-pyrimidin-2-ylanilino)-6-[[4-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide.

Molecular Properties

Compound Name4-(5-fluoro-2-methoxy-3-pyrimidin-2-ylanilino)-6-[[4-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
PubChem CID157028782
Molecular FormulaC25H25FN8O3
Molecular Weight507.54 g/mol
Exact Mass507.22
IUPAC Name4-(5-fluoro-2-methoxy-3-pyrimidin-2-ylanilino)-6-[[4-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(Nc2cc(C(C)(C)O)ccn2)cc1Nc1cc(F)cc(-c2ncccn2)c1OC
InChIInChI=1S/C25H25FN8O3/c1-25(2,36)14-6-9-28-19(10-14)32-20-13-17(21(34-33-20)24(35)27-3)31-18-12-15(26)11-16(22(18)37-4)23-29-7-5-8-30-23/h5-13,36H,1-4H3,(H,27,35)(H2,28,31,32,33)/i3D3
InChIKeyRPSUMUABZNMGFC-HPRDVNIFSA-N
XLogP3.55
TPSA147.07 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.54
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-2-methoxy-3-pyrimidin-2-ylanilino)-6-[[4-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The IUPAC name of 4-(5-fluoro-2-methoxy-3-pyrimidin-2-ylanilino)-6-[[4-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide (CID 157028782) is 4-(5-fluoro-2-methoxy-3-pyrimidin-2-ylanilino)-6-[[4-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide.
What is the SMILES notation for 4-(5-fluoro-2-methoxy-3-pyrimidin-2-ylanilino)-6-[[4-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The canonical SMILES for 4-(5-fluoro-2-methoxy-3-pyrimidin-2-ylanilino)-6-[[4-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide is [2H]C([2H])([2H])NC(=O)c1nnc(Nc2cc(C(C)(C)O)ccn2)cc1Nc1cc(F)cc(-c2ncccn2)c1OC.
What is the InChIKey of 4-(5-fluoro-2-methoxy-3-pyrimidin-2-ylanilino)-6-[[4-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The InChIKey is RPSUMUABZNMGFC-HPRDVNIFSA-N. The full InChI is InChI=1S/C25H25FN8O3/c1-25(2,36)14-6-9-28-19(10-14)32-20-13-17(21(34-33-20)24(35)27-3)31-18-12-15(26)11-16(22(18)37-4)23-29-7-5-8-30-23/h5-13,36H,1-4H3,(H,27,35)(H2,28,31,32,33)/i3D3.
What are the key properties of 4-(5-fluoro-2-methoxy-3-pyrimidin-2-ylanilino)-6-[[4-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
4-(5-fluoro-2-methoxy-3-pyrimidin-2-ylanilino)-6-[[4-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide has a molecular weight of 507.54 g/mol, XLogP of 3.55, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-2-methoxy-3-pyrimidin-2-ylanilino)-6-[[4-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide is sourced from PubChem (CID 157028782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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