4-[[4-amino-6-(2,6-difluoro-4-methoxyanilino)pyrimidin-2-yl]amino]benzonitrile

C18H14F2N6O — CID 146000280

IUPAC4-[[4-amino-6-(2,6-difluoro-4-methoxyanilino)pyrimidin-2-yl]amino]benzonitrile
SMILESCOc1cc(F)c(Nc2cc(N)nc(Nc3ccc(C#N)cc3)n2)c(F)c1
InChIInChI=1S/C18H14F2N6O/c1-27-12-6-13(19)17(14(20)7-12)25-16-8-15(22)24-18(26-16)23-11-4-2-10(9-21)3-5-11/h2-8H,1H3,(H4,22,23,24,25,26)
InChIKeyQSRUJKPWGVQYBA-UHFFFAOYSA-N
MW368.35 g/mol
LogP3.70
Rot. Bonds5

About 4-[[4-amino-6-(2,6-difluoro-4-methoxyanilino)pyrimidin-2-yl]amino]benzonitrile

4-[[4-amino-6-(2,6-difluoro-4-methoxyanilino)pyrimidin-2-yl]amino]benzonitrile (PubChem CID 146000280) has the molecular formula C18H14F2N6O and a molecular weight of 368.35 g/mol. Its IUPAC name is 4-[[4-amino-6-(2,6-difluoro-4-methoxyanilino)pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-amino-6-(2,6-difluoro-4-methoxyanilino)pyrimidin-2-yl]amino]benzonitrile
PubChem CID146000280
Molecular FormulaC18H14F2N6O
Molecular Weight368.35 g/mol
Exact Mass368.12
IUPAC Name4-[[4-amino-6-(2,6-difluoro-4-methoxyanilino)pyrimidin-2-yl]amino]benzonitrile
SMILESCOc1cc(F)c(Nc2cc(N)nc(Nc3ccc(C#N)cc3)n2)c(F)c1
InChIInChI=1S/C18H14F2N6O/c1-27-12-6-13(19)17(14(20)7-12)25-16-8-15(22)24-18(26-16)23-11-4-2-10(9-21)3-5-11/h2-8H,1H3,(H4,22,23,24,25,26)
InChIKeyQSRUJKPWGVQYBA-UHFFFAOYSA-N
XLogP3.70
TPSA108.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-6-(2,6-difluoro-4-methoxyanilino)pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-amino-6-(2,6-difluoro-4-methoxyanilino)pyrimidin-2-yl]amino]benzonitrile (CID 146000280) is 4-[[4-amino-6-(2,6-difluoro-4-methoxyanilino)pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-amino-6-(2,6-difluoro-4-methoxyanilino)pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-amino-6-(2,6-difluoro-4-methoxyanilino)pyrimidin-2-yl]amino]benzonitrile is COc1cc(F)c(Nc2cc(N)nc(Nc3ccc(C#N)cc3)n2)c(F)c1.
What is the InChIKey of 4-[[4-amino-6-(2,6-difluoro-4-methoxyanilino)pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is QSRUJKPWGVQYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N6O/c1-27-12-6-13(19)17(14(20)7-12)25-16-8-15(22)24-18(26-16)23-11-4-2-10(9-21)3-5-11/h2-8H,1H3,(H4,22,23,24,25,26).
What are the key properties of 4-[[4-amino-6-(2,6-difluoro-4-methoxyanilino)pyrimidin-2-yl]amino]benzonitrile?
4-[[4-amino-6-(2,6-difluoro-4-methoxyanilino)pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 368.35 g/mol, XLogP of 3.70, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-6-(2,6-difluoro-4-methoxyanilino)pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 146000280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).