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

C22H22N6O3 — CID 157028749

IUPAC6-(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
InChIInChI=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
InChIKeyBSJMLESGJKWBGG-FIBGUPNXSA-N
MW421.48 g/mol
LogP3.00
Rot. Bonds8

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 Name6-(cyclopropanecarbonylamino)-4-(2-methoxy-3-pyrimidin-2-ylanilino)-N-(trideuteriomethyl)pyridine-3-carboxamide
PubChem CID157028749
Molecular FormulaC22H22N6O3
Molecular Weight421.48 g/mol
Exact Mass421.19
IUPAC Name6-(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
InChIInChI=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
InChIKeyBSJMLESGJKWBGG-FIBGUPNXSA-N
XLogP3.00
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

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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).