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

Zotiraciclib
CID 16739650
4-(3-aminophenyl)-N-(4-methoxyphenyl)pyrimidin-2-amine
CID 20855152
5-fluoro-N,N'-bis(4-methoxyphenyl)pyrimidine-2,4-diamine
CID 802942
5-bromo-2-N-{4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl}-4-N-phenylpyrimidine-2,4-diamine
CID 3496894
2,4-Bis anilino pyrimidine deriv. 12
CID 6538995
2,4-Bis anilino pyrimidine deriv. 24
CID 6539006
(2S)-1-[4-({6-[(2,6-Difluorophenyl)amino]-4-pyrimidinyl}amino)phenoxy]-3-(dimethylamino)-2-propanol
CID 445950
(2R)-1-{4-[(4-Anilino-5-bromo-2-pyrimidinyl)amino]phenoxy}-3-(dimethylamino)-2-propanol
CID 445957
(2R)-1-(dimethylamino)-3-{4-[(6-{[2-fluoro-5-(trifluoromethyl)phenyl]amino}pyrimidin-4-yl)amino]phenoxy}propan-2-ol
CID 448994
2,4-Bis anilino pyrimidine deriv. 2
CID 6538986
2,4-Bis anilino pyrimidine deriv. 14
CID 6538997
2,4-Bis anilino pyrimidine deriv. 20
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).