N-[5-(2-fluorophenyl)-3-pyridinyl]-2-[(6-fluoro-3-pyridinyl)amino]pyrimidine-4-carboxamide

C21H14F2N6O — CID 134543083

IUPACN-[5-(2-fluorophenyl)-3-pyridinyl]-2-[(6-fluoro-3-pyridinyl)amino]pyrimidine-4-carboxamide
SMILESO=C(Nc1cncc(-c2ccccc2F)c1)c1ccnc(Nc2ccc(F)nc2)n1
InChIInChI=1S/C21H14F2N6O/c22-17-4-2-1-3-16(17)13-9-15(11-24-10-13)27-20(30)18-7-8-25-21(29-18)28-14-5-6-19(23)26-12-14/h1-12H,(H,27,30)(H,25,28,29)
InChIKeyQBCTZTIRCNTQQN-UHFFFAOYSA-N
MW404.38 g/mol
LogP4.21
Rot. Bonds5

About N-[5-(2-fluorophenyl)-3-pyridinyl]-2-[(6-fluoro-3-pyridinyl)amino]pyrimidine-4-carboxamide

N-[5-(2-fluorophenyl)-3-pyridinyl]-2-[(6-fluoro-3-pyridinyl)amino]pyrimidine-4-carboxamide (PubChem CID 134543083) has the molecular formula C21H14F2N6O and a molecular weight of 404.38 g/mol. Its IUPAC name is N-[5-(2-fluorophenyl)-3-pyridinyl]-2-[(6-fluoro-3-pyridinyl)amino]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[5-(2-fluorophenyl)-3-pyridinyl]-2-[(6-fluoro-3-pyridinyl)amino]pyrimidine-4-carboxamide
PubChem CID134543083
Molecular FormulaC21H14F2N6O
Molecular Weight404.38 g/mol
Exact Mass404.12
IUPAC NameN-[5-(2-fluorophenyl)-3-pyridinyl]-2-[(6-fluoro-3-pyridinyl)amino]pyrimidine-4-carboxamide
SMILESO=C(Nc1cncc(-c2ccccc2F)c1)c1ccnc(Nc2ccc(F)nc2)n1
InChIInChI=1S/C21H14F2N6O/c22-17-4-2-1-3-16(17)13-9-15(11-24-10-13)27-20(30)18-7-8-25-21(29-18)28-14-5-6-19(23)26-12-14/h1-12H,(H,27,30)(H,25,28,29)
InChIKeyQBCTZTIRCNTQQN-UHFFFAOYSA-N
XLogP4.21
TPSA92.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-fluorophenyl)-3-pyridinyl]-2-[(6-fluoro-3-pyridinyl)amino]pyrimidine-4-carboxamide?
The IUPAC name of N-[5-(2-fluorophenyl)-3-pyridinyl]-2-[(6-fluoro-3-pyridinyl)amino]pyrimidine-4-carboxamide (CID 134543083) is N-[5-(2-fluorophenyl)-3-pyridinyl]-2-[(6-fluoro-3-pyridinyl)amino]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[5-(2-fluorophenyl)-3-pyridinyl]-2-[(6-fluoro-3-pyridinyl)amino]pyrimidine-4-carboxamide?
The canonical SMILES for N-[5-(2-fluorophenyl)-3-pyridinyl]-2-[(6-fluoro-3-pyridinyl)amino]pyrimidine-4-carboxamide is O=C(Nc1cncc(-c2ccccc2F)c1)c1ccnc(Nc2ccc(F)nc2)n1.
What is the InChIKey of N-[5-(2-fluorophenyl)-3-pyridinyl]-2-[(6-fluoro-3-pyridinyl)amino]pyrimidine-4-carboxamide?
The InChIKey is QBCTZTIRCNTQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F2N6O/c22-17-4-2-1-3-16(17)13-9-15(11-24-10-13)27-20(30)18-7-8-25-21(29-18)28-14-5-6-19(23)26-12-14/h1-12H,(H,27,30)(H,25,28,29).
What are the key properties of N-[5-(2-fluorophenyl)-3-pyridinyl]-2-[(6-fluoro-3-pyridinyl)amino]pyrimidine-4-carboxamide?
N-[5-(2-fluorophenyl)-3-pyridinyl]-2-[(6-fluoro-3-pyridinyl)amino]pyrimidine-4-carboxamide has a molecular weight of 404.38 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-fluorophenyl)-3-pyridinyl]-2-[(6-fluoro-3-pyridinyl)amino]pyrimidine-4-carboxamide is sourced from PubChem (CID 134543083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).