6-(cyclopropanecarbonylamino)-4-[3-[5-(3-hydroxyoxolan-3-yl)pyrimidin-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide

C25H27N7O5 — CID 157028759

About 6-(cyclopropanecarbonylamino)-4-[3-[5-(3-hydroxyoxolan-3-yl)pyrimidin-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide

6-(cyclopropanecarbonylamino)-4-[3-[5-(3-hydroxyoxolan-3-yl)pyrimidin-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide (PubChem CID 157028759) has the molecular formula C25H27N7O5 and a molecular weight of 508.55 g/mol. Its IUPAC name is 6-(cyclopropanecarbonylamino)-4-[3-[5-(3-hydroxyoxolan-3-yl)pyrimidin-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(cyclopropanecarbonylamino)-4-[3-[5-(3-hydroxyoxolan-3-yl)pyrimidin-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
• PubChem CID: 157028759
• Molecular Formula: C25H27N7O5
• Molecular Weight: 508.55 g/mol
• Exact Mass: 508.23
• IUPAC Name: 6-(cyclopropanecarbonylamino)-4-[3-[5-(3-hydroxyoxolan-3-yl)pyrimidin-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
• SMILES: [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncc(C3(O)CCOC3)cn2)c1OC
• InChI: InChI=1S/C25H27N7O5/c1-26-24(34)20-18(10-19(31-32-20)30-23(33)14-6-7-14)29-17-5-3-4-16(21(17)36-2)22-27-11-15(12-28-22)25(35)8-9-37-13-25/h3-5,10-12,14,35H,6-9,13H2,1-2H3,(H,26,34)(H2,29,30,31,33)/i1D3
• InChIKey: WFSPKBNFNNJFIS-FIBGUPNXSA-N
• XLogP: 2.00
• TPSA: 160.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.55
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropanecarbonylamino)-4-[3-[5-(3-hydroxyoxolan-3-yl)pyrimidin-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?

The IUPAC name of 6-(cyclopropanecarbonylamino)-4-[3-[5-(3-hydroxyoxolan-3-yl)pyrimidin-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide (CID 157028759) is 6-(cyclopropanecarbonylamino)-4-[3-[5-(3-hydroxyoxolan-3-yl)pyrimidin-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide.

What is the SMILES notation for 6-(cyclopropanecarbonylamino)-4-[3-[5-(3-hydroxyoxolan-3-yl)pyrimidin-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?

The canonical SMILES for 6-(cyclopropanecarbonylamino)-4-[3-[5-(3-hydroxyoxolan-3-yl)pyrimidin-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide is [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncc(C3(O)CCOC3)cn2)c1OC.

What is the InChIKey of 6-(cyclopropanecarbonylamino)-4-[3-[5-(3-hydroxyoxolan-3-yl)pyrimidin-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?

The InChIKey is WFSPKBNFNNJFIS-FIBGUPNXSA-N. The full InChI is InChI=1S/C25H27N7O5/c1-26-24(34)20-18(10-19(31-32-20)30-23(33)14-6-7-14)29-17-5-3-4-16(21(17)36-2)22-27-11-15(12-28-22)25(35)8-9-37-13-25/h3-5,10-12,14,35H,6-9,13H2,1-2H3,(H,26,34)(H2,29,30,31,33)/i1D3.

What are the key properties of 6-(cyclopropanecarbonylamino)-4-[3-[5-(3-hydroxyoxolan-3-yl)pyrimidin-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?

6-(cyclopropanecarbonylamino)-4-[3-[5-(3-hydroxyoxolan-3-yl)pyrimidin-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide has a molecular weight of 508.55 g/mol, XLogP of 2.00, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(cyclopropanecarbonylamino)-4-[3-[5-(3-hydroxyoxolan-3-yl)pyrimidin-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide is sourced from PubChem (CID 157028759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).