6-(cyclopropanecarbonylamino)-4-(2-methoxy-3-pyrimidin-2-ylanilino)-N-(trideuteriomethyl)pyridine-3-carboxamide

C₂₂H₂₂N₆O₃ — CID 157028749

About 6-(cyclopropanecarbonylamino)-4-(2-methoxy-3-pyrimidin-2-ylanilino)-N-(trideuteriomethyl)pyridine-3-carboxamide

6-(cyclopropanecarbonylamino)-4-(2-methoxy-3-pyrimidin-2-ylanilino)-N-(trideuteriomethyl)pyridine-3-carboxamide (PubChem CID 157028749) has the molecular formula C₂₂H₂₂N₆O₃ and a molecular weight of 421.48 g/mol. Its IUPAC name is 6-(cyclopropanecarbonylamino)-4-(2-methoxy-3-pyrimidin-2-ylanilino)-N-(trideuteriomethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(cyclopropanecarbonylamino)-4-(2-methoxy-3-pyrimidin-2-ylanilino)-N-(trideuteriomethyl)pyridine-3-carboxamide
• PubChem CID: 157028749
• Molecular Formula: C₂₂H₂₂N₆O₃
• Molecular Weight: 421.48 g/mol
• Exact Mass: 421.19
• IUPAC Name: 6-(cyclopropanecarbonylamino)-4-(2-methoxy-3-pyrimidin-2-ylanilino)-N-(trideuteriomethyl)pyridine-3-carboxamide
• SMILES: [2H]C([2H])([2H])NC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncccn2)c1OC
• InChI: InChI=1S/C22H22N6O3/c1-23-22(30)15-12-26-18(28-21(29)13-7-8-13)11-17(15)27-16-6-3-5-14(19(16)31-2)20-24-9-4-10-25-20/h3-6,9-13H,7-8H2,1-2H3,(H,23,30)(H2,26,27,28,29)/i1D3
• InChIKey: BSJMLESGJKWBGG-FIBGUPNXSA-N
• XLogP: 3.00
• TPSA: 118.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.48
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropanecarbonylamino)-4-(2-methoxy-3-pyrimidin-2-ylanilino)-N-(trideuteriomethyl)pyridine-3-carboxamide?

The IUPAC name of 6-(cyclopropanecarbonylamino)-4-(2-methoxy-3-pyrimidin-2-ylanilino)-N-(trideuteriomethyl)pyridine-3-carboxamide (CID 157028749) is 6-(cyclopropanecarbonylamino)-4-(2-methoxy-3-pyrimidin-2-ylanilino)-N-(trideuteriomethyl)pyridine-3-carboxamide.

What is the SMILES notation for 6-(cyclopropanecarbonylamino)-4-(2-methoxy-3-pyrimidin-2-ylanilino)-N-(trideuteriomethyl)pyridine-3-carboxamide?

The canonical SMILES for 6-(cyclopropanecarbonylamino)-4-(2-methoxy-3-pyrimidin-2-ylanilino)-N-(trideuteriomethyl)pyridine-3-carboxamide is [2H]C([2H])([2H])NC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncccn2)c1OC.

What is the InChIKey of 6-(cyclopropanecarbonylamino)-4-(2-methoxy-3-pyrimidin-2-ylanilino)-N-(trideuteriomethyl)pyridine-3-carboxamide?

The InChIKey is BSJMLESGJKWBGG-FIBGUPNXSA-N. The full InChI is InChI=1S/C22H22N6O3/c1-23-22(30)15-12-26-18(28-21(29)13-7-8-13)11-17(15)27-16-6-3-5-14(19(16)31-2)20-24-9-4-10-25-20/h3-6,9-13H,7-8H2,1-2H3,(H,23,30)(H2,26,27,28,29)/i1D3.

What are the key properties of 6-(cyclopropanecarbonylamino)-4-(2-methoxy-3-pyrimidin-2-ylanilino)-N-(trideuteriomethyl)pyridine-3-carboxamide?

6-(cyclopropanecarbonylamino)-4-(2-methoxy-3-pyrimidin-2-ylanilino)-N-(trideuteriomethyl)pyridine-3-carboxamide has a molecular weight of 421.48 g/mol, XLogP of 3.00, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(cyclopropanecarbonylamino)-4-(2-methoxy-3-pyrimidin-2-ylanilino)-N-(trideuteriomethyl)pyridine-3-carboxamide is sourced from PubChem (CID 157028749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157028749 — identifiers, structure, computed properties (public domain)

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