2-[4-[[2-[4-(cyanomethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenoxy]acetonitrile

C20H15FN6O2 — CID 118729096

IUPAC2-[4-[[2-[4-(cyanomethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenoxy]acetonitrile
SMILESN#CCOc1ccc(Nc2ncc(F)c(Nc3ccc(OCC#N)cc3)n2)cc1
InChIInChI=1S/C20H15FN6O2/c21-18-13-24-20(26-15-3-7-17(8-4-15)29-12-10-23)27-19(18)25-14-1-5-16(6-2-14)28-11-9-22/h1-8,13H,11-12H2,(H2,24,25,26,27)
InChIKeyBRBYRBZMLWKAMK-UHFFFAOYSA-N
MW390.38 g/mol
LogP3.91
Rot. Bonds8

About 2-[4-[[2-[4-(cyanomethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenoxy]acetonitrile

2-[4-[[2-[4-(cyanomethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenoxy]acetonitrile (PubChem CID 118729096) has the molecular formula C20H15FN6O2 and a molecular weight of 390.38 g/mol. Its IUPAC name is 2-[4-[[2-[4-(cyanomethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[[2-[4-(cyanomethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenoxy]acetonitrile
PubChem CID118729096
Molecular FormulaC20H15FN6O2
Molecular Weight390.38 g/mol
Exact Mass390.12
IUPAC Name2-[4-[[2-[4-(cyanomethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenoxy]acetonitrile
SMILESN#CCOc1ccc(Nc2ncc(F)c(Nc3ccc(OCC#N)cc3)n2)cc1
InChIInChI=1S/C20H15FN6O2/c21-18-13-24-20(26-15-3-7-17(8-4-15)29-12-10-23)27-19(18)25-14-1-5-16(6-2-14)28-11-9-22/h1-8,13H,11-12H2,(H2,24,25,26,27)
InChIKeyBRBYRBZMLWKAMK-UHFFFAOYSA-N
XLogP3.91
TPSA115.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.38
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-[[2-[4-(cyanomethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenoxy]acetonitrile with MolForge

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Related Compounds

Spebrutinib
CID 59174488
4-(Pyrimidin-2-yloxy)aniline
CID 1484610
5-fluoro-N,N'-bis(4-methoxyphenyl)pyrimidine-2,4-diamine
CID 802942
4-[[2-(4-Hydroxyanilino)pyrimidin-4-yl]amino]phenol
CID 3008640
5-bromo-2-N-{4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl}-4-N-phenylpyrimidine-2,4-diamine
CID 3496894
C2 Pyrido[2,3-d]pyrimidin-7-one deriv. 30
CID 5330216
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 57
CID 5330243
2,4-Bis anilino pyrimidine deriv. 12
CID 6538995
2,4-Bis anilino pyrimidine deriv. 22
CID 6539005
2,4-Bis anilino pyrimidine deriv. 24
CID 6539006
2,4-Bisanilinopyrimidine, 18
CID 22060262
Bisanilinopyrimidine, 6f
CID 70702137

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[4-(cyanomethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[[2-[4-(cyanomethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenoxy]acetonitrile (CID 118729096) is 2-[4-[[2-[4-(cyanomethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[[2-[4-(cyanomethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[[2-[4-(cyanomethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenoxy]acetonitrile is N#CCOc1ccc(Nc2ncc(F)c(Nc3ccc(OCC#N)cc3)n2)cc1.
What is the InChIKey of 2-[4-[[2-[4-(cyanomethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenoxy]acetonitrile?
The InChIKey is BRBYRBZMLWKAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN6O2/c21-18-13-24-20(26-15-3-7-17(8-4-15)29-12-10-23)27-19(18)25-14-1-5-16(6-2-14)28-11-9-22/h1-8,13H,11-12H2,(H2,24,25,26,27).
What are the key properties of 2-[4-[[2-[4-(cyanomethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenoxy]acetonitrile?
2-[4-[[2-[4-(cyanomethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenoxy]acetonitrile has a molecular weight of 390.38 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[4-(cyanomethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenoxy]acetonitrile is sourced from PubChem (CID 118729096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).