2-[[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile

C23H22FN5O3 — CID 44595410

IUPAC2-[[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile
SMILESC=C(C#N)C(O)c1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1
InChIInChI=1S/C23H22FN5O3/c1-15(13-25)21(30)16-4-3-5-18(12-16)27-22-20(24)14-26-23(29-22)28-17-6-8-19(9-7-17)32-11-10-31-2/h3-9,12,14,21,30H,1,10-11H2,2H3,(H2,26,27,28,29)
InChIKeyWQNJHPQVUGWHAP-UHFFFAOYSA-N
MW435.46 g/mol
LogP4.24
Rot. Bonds10

About 2-[[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile

2-[[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile (PubChem CID 44595410) has the molecular formula C23H22FN5O3 and a molecular weight of 435.46 g/mol. Its IUPAC name is 2-[[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-[[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile
PubChem CID44595410
Molecular FormulaC23H22FN5O3
Molecular Weight435.46 g/mol
Exact Mass435.17
IUPAC Name2-[[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile
SMILESC=C(C#N)C(O)c1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1
InChIInChI=1S/C23H22FN5O3/c1-15(13-25)21(30)16-4-3-5-18(12-16)27-22-20(24)14-26-23(29-22)28-17-6-8-19(9-7-17)32-11-10-31-2/h3-9,12,14,21,30H,1,10-11H2,2H3,(H2,26,27,28,29)
InChIKeyWQNJHPQVUGWHAP-UHFFFAOYSA-N
XLogP4.24
TPSA112.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 16739650
CID 16739650
CID 20855152
CID 20855152
CID 802942
CID 802942
CID 3496894
CID 3496894
CID 6538995
CID 6538995
CID 6539006
CID 6539006
CID 445950
CID 445950
CID 445957
CID 445957
CID 448994
CID 448994
CID 6538986
CID 6538986
CID 6538997
CID 6538997
CID 6539003
CID 6539003

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile?
The IUPAC name of 2-[[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile (CID 44595410) is 2-[[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile.
What is the SMILES notation for 2-[[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile?
The canonical SMILES for 2-[[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile is C=C(C#N)C(O)c1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1.
What is the InChIKey of 2-[[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile?
The InChIKey is WQNJHPQVUGWHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O3/c1-15(13-25)21(30)16-4-3-5-18(12-16)27-22-20(24)14-26-23(29-22)28-17-6-8-19(9-7-17)32-11-10-31-2/h3-9,12,14,21,30H,1,10-11H2,2H3,(H2,26,27,28,29).
What are the key properties of 2-[[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile?
2-[[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile has a molecular weight of 435.46 g/mol, XLogP of 4.24, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile is sourced from PubChem (CID 44595410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).