2-chloro-4-fluoro-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzamide

C18H16ClFN6O — CID 71800122

IUPAC2-chloro-4-fluoro-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzamide
SMILESO=C(NCCNc1cc(Nc2ccccn2)ncn1)c1ccc(F)cc1Cl
InChIInChI=1S/C18H16ClFN6O/c19-14-9-12(20)4-5-13(14)18(27)23-8-7-22-16-10-17(25-11-24-16)26-15-3-1-2-6-21-15/h1-6,9-11H,7-8H2,(H,23,27)(H2,21,22,24,25,26)
InChIKeyIAOWYSWHVQCKES-UHFFFAOYSA-N
MW386.82 g/mol
LogP3.25
Rot. Bonds7

About 2-chloro-4-fluoro-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzamide

2-chloro-4-fluoro-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzamide (PubChem CID 71800122) has the molecular formula C18H16ClFN6O and a molecular weight of 386.82 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzamide
PubChem CID71800122
Molecular FormulaC18H16ClFN6O
Molecular Weight386.82 g/mol
Exact Mass386.11
IUPAC Name2-chloro-4-fluoro-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzamide
SMILESO=C(NCCNc1cc(Nc2ccccn2)ncn1)c1ccc(F)cc1Cl
InChIInChI=1S/C18H16ClFN6O/c19-14-9-12(20)4-5-13(14)18(27)23-8-7-22-16-10-17(25-11-24-16)26-15-3-1-2-6-21-15/h1-6,9-11H,7-8H2,(H,23,27)(H2,21,22,24,25,26)
InChIKeyIAOWYSWHVQCKES-UHFFFAOYSA-N
XLogP3.25
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.82
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,4-difluoro-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzamide
CID 122314561
N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]quinoxaline-6-carboxamide
CID 122314374
3-fluoro-N-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]benzamide
CID 121064834
2-chloro-4-fluoro-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
CID 56919507
2-oxo-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]chromene-3-carboxamide
CID 122314157
N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]quinoline-2-carboxamide
CID 122314258
N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]butanamide
CID 122314104
2-chloro-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-fluorobenzamide
CID 56919908
N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-1,3-benzothiazole-2-carboxamide
CID 122314294
N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-4-pyrrol-1-ylbenzamide
CID 122314351
N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-1-benzofuran-2-carboxamide
CID 122314281
3-fluoro-N-[2-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]pyridine-4-carboxamide
CID 122315229

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzamide?
The IUPAC name of 2-chloro-4-fluoro-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzamide (CID 71800122) is 2-chloro-4-fluoro-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzamide.
What is the SMILES notation for 2-chloro-4-fluoro-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzamide?
The canonical SMILES for 2-chloro-4-fluoro-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzamide is O=C(NCCNc1cc(Nc2ccccn2)ncn1)c1ccc(F)cc1Cl.
What is the InChIKey of 2-chloro-4-fluoro-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzamide?
The InChIKey is IAOWYSWHVQCKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN6O/c19-14-9-12(20)4-5-13(14)18(27)23-8-7-22-16-10-17(25-11-24-16)26-15-3-1-2-6-21-15/h1-6,9-11H,7-8H2,(H,23,27)(H2,21,22,24,25,26).
What are the key properties of 2-chloro-4-fluoro-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzamide?
2-chloro-4-fluoro-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzamide has a molecular weight of 386.82 g/mol, XLogP of 3.25, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzamide is sourced from PubChem (CID 71800122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).