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

C21H21N7O3 — CID 162675488

IUPAC6-(cyclopropanecarbonylamino)-4-(2-methoxy-3-pyrimidin-2-ylanilino)-N-(trideuteriomethyl)pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncccn2)c1OC
InChIInChI=1S/C21H21N7O3/c1-22-21(30)17-15(11-16(27-28-17)26-20(29)12-7-8-12)25-14-6-3-5-13(18(14)31-2)19-23-9-4-10-24-19/h3-6,9-12H,7-8H2,1-2H3,(H,22,30)(H2,25,26,27,29)/i1D3
InChIKeyXPHMHCUYKWFASJ-FIBGUPNXSA-N
MW422.46 g/mol
LogP2.39
Rot. Bonds8

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

6-(cyclopropanecarbonylamino)-4-(2-methoxy-3-pyrimidin-2-ylanilino)-N-(trideuteriomethyl)pyridazine-3-carboxamide (PubChem CID 162675488) has the molecular formula C21H21N7O3 and a molecular weight of 422.46 g/mol. Its IUPAC name is 6-(cyclopropanecarbonylamino)-4-(2-methoxy-3-pyrimidin-2-ylanilino)-N-(trideuteriomethyl)pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-(cyclopropanecarbonylamino)-4-(2-methoxy-3-pyrimidin-2-ylanilino)-N-(trideuteriomethyl)pyridazine-3-carboxamide
PubChem CID162675488
Molecular FormulaC21H21N7O3
Molecular Weight422.46 g/mol
Exact Mass422.19
IUPAC Name6-(cyclopropanecarbonylamino)-4-(2-methoxy-3-pyrimidin-2-ylanilino)-N-(trideuteriomethyl)pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncccn2)c1OC
InChIInChI=1S/C21H21N7O3/c1-22-21(30)17-15(11-16(27-28-17)26-20(29)12-7-8-12)25-14-6-3-5-13(18(14)31-2)19-23-9-4-10-24-19/h3-6,9-12H,7-8H2,1-2H3,(H,22,30)(H2,25,26,27,29)/i1D3
InChIKeyXPHMHCUYKWFASJ-FIBGUPNXSA-N
XLogP2.39
TPSA131.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropanecarbonylamino)-4-(2-methoxy-3-pyrimidin-2-ylanilino)-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The IUPAC name of 6-(cyclopropanecarbonylamino)-4-(2-methoxy-3-pyrimidin-2-ylanilino)-N-(trideuteriomethyl)pyridazine-3-carboxamide (CID 162675488) is 6-(cyclopropanecarbonylamino)-4-(2-methoxy-3-pyrimidin-2-ylanilino)-N-(trideuteriomethyl)pyridazine-3-carboxamide.
What is the SMILES notation for 6-(cyclopropanecarbonylamino)-4-(2-methoxy-3-pyrimidin-2-ylanilino)-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The canonical SMILES for 6-(cyclopropanecarbonylamino)-4-(2-methoxy-3-pyrimidin-2-ylanilino)-N-(trideuteriomethyl)pyridazine-3-carboxamide is [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncccn2)c1OC.
What is the InChIKey of 6-(cyclopropanecarbonylamino)-4-(2-methoxy-3-pyrimidin-2-ylanilino)-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The InChIKey is XPHMHCUYKWFASJ-FIBGUPNXSA-N. The full InChI is InChI=1S/C21H21N7O3/c1-22-21(30)17-15(11-16(27-28-17)26-20(29)12-7-8-12)25-14-6-3-5-13(18(14)31-2)19-23-9-4-10-24-19/h3-6,9-12H,7-8H2,1-2H3,(H,22,30)(H2,25,26,27,29)/i1D3.
What are the key properties of 6-(cyclopropanecarbonylamino)-4-(2-methoxy-3-pyrimidin-2-ylanilino)-N-(trideuteriomethyl)pyridazine-3-carboxamide?
6-(cyclopropanecarbonylamino)-4-(2-methoxy-3-pyrimidin-2-ylanilino)-N-(trideuteriomethyl)pyridazine-3-carboxamide has a molecular weight of 422.46 g/mol, XLogP of 2.39, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopropanecarbonylamino)-4-(2-methoxy-3-pyrimidin-2-ylanilino)-N-(trideuteriomethyl)pyridazine-3-carboxamide is sourced from PubChem (CID 162675488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).