6-[[amino(cyclopropyl)methylidene]amino]-4-[[4-[1-(1,1-dideuterioprop-2-ynyl)-1,2,4-triazol-3-yl]-3-methoxy-2-pyridinyl]amino]-N-(trideuteriomethyl)pyridine-3-carboxamide

C22H23N9O2 — CID 172513192

IUPAC6-[[amino(cyclopropyl)methylidene]amino]-4-[[4-[1-(1,1-dideuterioprop-2-ynyl)-1,2,4-triazol-3-yl]-3-methoxy-2-pyridinyl]amino]-N-(trideuteriomethyl)pyridine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1cnc(/N=C(\N)C2CC2)cc1Nc1nccc(-c2ncn(C([2H])([2H])C#C)n2)c1OC
InChIInChI=1S/C22H23N9O2/c1-4-9-31-12-27-20(30-31)14-7-8-25-21(18(14)33-3)28-16-10-17(29-19(23)13-5-6-13)26-11-15(16)22(32)24-2/h1,7-8,10-13H,5-6,9H2,2-3H3,(H,24,32)(H3,23,25,26,28,29)/i2D3,9D2
InChIKeyZYBVMIXLBUPAAS-OXSMHHRZSA-N
MW450.52 g/mol
LogP1.88
Rot. Bonds9

About 6-[[amino(cyclopropyl)methylidene]amino]-4-[[4-[1-(1,1-dideuterioprop-2-ynyl)-1,2,4-triazol-3-yl]-3-methoxy-2-pyridinyl]amino]-N-(trideuteriomethyl)pyridine-3-carboxamide

6-[[amino(cyclopropyl)methylidene]amino]-4-[[4-[1-(1,1-dideuterioprop-2-ynyl)-1,2,4-triazol-3-yl]-3-methoxy-2-pyridinyl]amino]-N-(trideuteriomethyl)pyridine-3-carboxamide (PubChem CID 172513192) has the molecular formula C22H23N9O2 and a molecular weight of 450.52 g/mol. Its IUPAC name is 6-[[amino(cyclopropyl)methylidene]amino]-4-[[4-[1-(1,1-dideuterioprop-2-ynyl)-1,2,4-triazol-3-yl]-3-methoxy-2-pyridinyl]amino]-N-(trideuteriomethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[amino(cyclopropyl)methylidene]amino]-4-[[4-[1-(1,1-dideuterioprop-2-ynyl)-1,2,4-triazol-3-yl]-3-methoxy-2-pyridinyl]amino]-N-(trideuteriomethyl)pyridine-3-carboxamide
PubChem CID172513192
Molecular FormulaC22H23N9O2
Molecular Weight450.52 g/mol
Exact Mass450.23
IUPAC Name6-[[amino(cyclopropyl)methylidene]amino]-4-[[4-[1-(1,1-dideuterioprop-2-ynyl)-1,2,4-triazol-3-yl]-3-methoxy-2-pyridinyl]amino]-N-(trideuteriomethyl)pyridine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1cnc(/N=C(\N)C2CC2)cc1Nc1nccc(-c2ncn(C([2H])([2H])C#C)n2)c1OC
InChIInChI=1S/C22H23N9O2/c1-4-9-31-12-27-20(30-31)14-7-8-25-21(18(14)33-3)28-16-10-17(29-19(23)13-5-6-13)26-11-15(16)22(32)24-2/h1,7-8,10-13H,5-6,9H2,2-3H3,(H,24,32)(H3,23,25,26,28,29)/i2D3,9D2
InChIKeyZYBVMIXLBUPAAS-OXSMHHRZSA-N
XLogP1.88
TPSA145.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[amino(cyclopropyl)methylidene]amino]-4-[[4-[1-(1,1-dideuterioprop-2-ynyl)-1,2,4-triazol-3-yl]-3-methoxy-2-pyridinyl]amino]-N-(trideuteriomethyl)pyridine-3-carboxamide?
The IUPAC name of 6-[[amino(cyclopropyl)methylidene]amino]-4-[[4-[1-(1,1-dideuterioprop-2-ynyl)-1,2,4-triazol-3-yl]-3-methoxy-2-pyridinyl]amino]-N-(trideuteriomethyl)pyridine-3-carboxamide (CID 172513192) is 6-[[amino(cyclopropyl)methylidene]amino]-4-[[4-[1-(1,1-dideuterioprop-2-ynyl)-1,2,4-triazol-3-yl]-3-methoxy-2-pyridinyl]amino]-N-(trideuteriomethyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-[[amino(cyclopropyl)methylidene]amino]-4-[[4-[1-(1,1-dideuterioprop-2-ynyl)-1,2,4-triazol-3-yl]-3-methoxy-2-pyridinyl]amino]-N-(trideuteriomethyl)pyridine-3-carboxamide?
The canonical SMILES for 6-[[amino(cyclopropyl)methylidene]amino]-4-[[4-[1-(1,1-dideuterioprop-2-ynyl)-1,2,4-triazol-3-yl]-3-methoxy-2-pyridinyl]amino]-N-(trideuteriomethyl)pyridine-3-carboxamide is [2H]C([2H])([2H])NC(=O)c1cnc(/N=C(\N)C2CC2)cc1Nc1nccc(-c2ncn(C([2H])([2H])C#C)n2)c1OC.
What is the InChIKey of 6-[[amino(cyclopropyl)methylidene]amino]-4-[[4-[1-(1,1-dideuterioprop-2-ynyl)-1,2,4-triazol-3-yl]-3-methoxy-2-pyridinyl]amino]-N-(trideuteriomethyl)pyridine-3-carboxamide?
The InChIKey is ZYBVMIXLBUPAAS-OXSMHHRZSA-N. The full InChI is InChI=1S/C22H23N9O2/c1-4-9-31-12-27-20(30-31)14-7-8-25-21(18(14)33-3)28-16-10-17(29-19(23)13-5-6-13)26-11-15(16)22(32)24-2/h1,7-8,10-13H,5-6,9H2,2-3H3,(H,24,32)(H3,23,25,26,28,29)/i2D3,9D2.
What are the key properties of 6-[[amino(cyclopropyl)methylidene]amino]-4-[[4-[1-(1,1-dideuterioprop-2-ynyl)-1,2,4-triazol-3-yl]-3-methoxy-2-pyridinyl]amino]-N-(trideuteriomethyl)pyridine-3-carboxamide?
6-[[amino(cyclopropyl)methylidene]amino]-4-[[4-[1-(1,1-dideuterioprop-2-ynyl)-1,2,4-triazol-3-yl]-3-methoxy-2-pyridinyl]amino]-N-(trideuteriomethyl)pyridine-3-carboxamide has a molecular weight of 450.52 g/mol, XLogP of 1.88, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[amino(cyclopropyl)methylidene]amino]-4-[[4-[1-(1,1-dideuterioprop-2-ynyl)-1,2,4-triazol-3-yl]-3-methoxy-2-pyridinyl]amino]-N-(trideuteriomethyl)pyridine-3-carboxamide is sourced from PubChem (CID 172513192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).