6-(cyclopropanecarbonylamino)-4-(5-fluoro-2-methoxy-3-pyrimidin-2-ylanilino)-N-(trideuteriomethyl)pyridine-3-carboxamide

C22H21FN6O3 — CID 157028776

IUPAC6-(cyclopropanecarbonylamino)-4-(5-fluoro-2-methoxy-3-pyrimidin-2-ylanilino)-N-(trideuteriomethyl)pyridine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1cc(F)cc(-c2ncccn2)c1OC
InChIInChI=1S/C22H21FN6O3/c1-24-22(31)15-11-27-18(29-21(30)12-4-5-12)10-16(15)28-17-9-13(23)8-14(19(17)32-2)20-25-6-3-7-26-20/h3,6-12H,4-5H2,1-2H3,(H,24,31)(H2,27,28,29,30)/i1D3
InChIKeyKSSADOYRTUNEDM-FIBGUPNXSA-N
MW439.47 g/mol
LogP3.14
Rot. Bonds8

About 6-(cyclopropanecarbonylamino)-4-(5-fluoro-2-methoxy-3-pyrimidin-2-ylanilino)-N-(trideuteriomethyl)pyridine-3-carboxamide

6-(cyclopropanecarbonylamino)-4-(5-fluoro-2-methoxy-3-pyrimidin-2-ylanilino)-N-(trideuteriomethyl)pyridine-3-carboxamide (PubChem CID 157028776) has the molecular formula C22H21FN6O3 and a molecular weight of 439.47 g/mol. Its IUPAC name is 6-(cyclopropanecarbonylamino)-4-(5-fluoro-2-methoxy-3-pyrimidin-2-ylanilino)-N-(trideuteriomethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(cyclopropanecarbonylamino)-4-(5-fluoro-2-methoxy-3-pyrimidin-2-ylanilino)-N-(trideuteriomethyl)pyridine-3-carboxamide
PubChem CID157028776
Molecular FormulaC22H21FN6O3
Molecular Weight439.47 g/mol
Exact Mass439.18
IUPAC Name6-(cyclopropanecarbonylamino)-4-(5-fluoro-2-methoxy-3-pyrimidin-2-ylanilino)-N-(trideuteriomethyl)pyridine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1cc(F)cc(-c2ncccn2)c1OC
InChIInChI=1S/C22H21FN6O3/c1-24-22(31)15-11-27-18(29-21(30)12-4-5-12)10-16(15)28-17-9-13(23)8-14(19(17)32-2)20-25-6-3-7-26-20/h3,6-12H,4-5H2,1-2H3,(H,24,31)(H2,27,28,29,30)/i1D3
InChIKeyKSSADOYRTUNEDM-FIBGUPNXSA-N
XLogP3.14
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropanecarbonylamino)-4-(5-fluoro-2-methoxy-3-pyrimidin-2-ylanilino)-N-(trideuteriomethyl)pyridine-3-carboxamide?
The IUPAC name of 6-(cyclopropanecarbonylamino)-4-(5-fluoro-2-methoxy-3-pyrimidin-2-ylanilino)-N-(trideuteriomethyl)pyridine-3-carboxamide (CID 157028776) is 6-(cyclopropanecarbonylamino)-4-(5-fluoro-2-methoxy-3-pyrimidin-2-ylanilino)-N-(trideuteriomethyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-(cyclopropanecarbonylamino)-4-(5-fluoro-2-methoxy-3-pyrimidin-2-ylanilino)-N-(trideuteriomethyl)pyridine-3-carboxamide?
The canonical SMILES for 6-(cyclopropanecarbonylamino)-4-(5-fluoro-2-methoxy-3-pyrimidin-2-ylanilino)-N-(trideuteriomethyl)pyridine-3-carboxamide is [2H]C([2H])([2H])NC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1cc(F)cc(-c2ncccn2)c1OC.
What is the InChIKey of 6-(cyclopropanecarbonylamino)-4-(5-fluoro-2-methoxy-3-pyrimidin-2-ylanilino)-N-(trideuteriomethyl)pyridine-3-carboxamide?
The InChIKey is KSSADOYRTUNEDM-FIBGUPNXSA-N. The full InChI is InChI=1S/C22H21FN6O3/c1-24-22(31)15-11-27-18(29-21(30)12-4-5-12)10-16(15)28-17-9-13(23)8-14(19(17)32-2)20-25-6-3-7-26-20/h3,6-12H,4-5H2,1-2H3,(H,24,31)(H2,27,28,29,30)/i1D3.
What are the key properties of 6-(cyclopropanecarbonylamino)-4-(5-fluoro-2-methoxy-3-pyrimidin-2-ylanilino)-N-(trideuteriomethyl)pyridine-3-carboxamide?
6-(cyclopropanecarbonylamino)-4-(5-fluoro-2-methoxy-3-pyrimidin-2-ylanilino)-N-(trideuteriomethyl)pyridine-3-carboxamide has a molecular weight of 439.47 g/mol, XLogP of 3.14, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopropanecarbonylamino)-4-(5-fluoro-2-methoxy-3-pyrimidin-2-ylanilino)-N-(trideuteriomethyl)pyridine-3-carboxamide is sourced from PubChem (CID 157028776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).