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

C23H21F2N5O3 — CID 59174442

IUPAC2-[[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile
SMILESC=C(C#N)C(O)c1cccc(Nc2nc(Nc3ccc(OCCOC)c(F)c3)ncc2F)c1
InChIInChI=1S/C23H21F2N5O3/c1-14(12-26)21(31)15-4-3-5-16(10-15)28-22-19(25)13-27-23(30-22)29-17-6-7-20(18(24)11-17)33-9-8-32-2/h3-7,10-11,13,21,31H,1,8-9H2,2H3,(H2,27,28,29,30)
InChIKeyTUGDIGMTHDVOSV-UHFFFAOYSA-N
MW453.45 g/mol
LogP4.38
Rot. Bonds10

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

2-[[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile (PubChem CID 59174442) has the molecular formula C23H21F2N5O3 and a molecular weight of 453.45 g/mol. Its IUPAC name is 2-[[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-[[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile
PubChem CID59174442
Molecular FormulaC23H21F2N5O3
Molecular Weight453.45 g/mol
Exact Mass453.16
IUPAC Name2-[[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile
SMILESC=C(C#N)C(O)c1cccc(Nc2nc(Nc3ccc(OCCOC)c(F)c3)ncc2F)c1
InChIInChI=1S/C23H21F2N5O3/c1-14(12-26)21(31)15-4-3-5-16(10-15)28-22-19(25)13-27-23(30-22)29-17-6-7-20(18(24)11-17)33-9-8-32-2/h3-7,10-11,13,21,31H,1,8-9H2,2H3,(H2,27,28,29,30)
InChIKeyTUGDIGMTHDVOSV-UHFFFAOYSA-N
XLogP4.38
TPSA112.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 54.38
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
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-(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
2,4-Bis anilino pyrimidine deriv. 21
CID 6539004
2,4-Bisanilinopyrimidine, 31
CID 44224086

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile?
The IUPAC name of 2-[[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile (CID 59174442) is 2-[[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile.
What is the SMILES notation for 2-[[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile?
The canonical SMILES for 2-[[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile is C=C(C#N)C(O)c1cccc(Nc2nc(Nc3ccc(OCCOC)c(F)c3)ncc2F)c1.
What is the InChIKey of 2-[[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile?
The InChIKey is TUGDIGMTHDVOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N5O3/c1-14(12-26)21(31)15-4-3-5-16(10-15)28-22-19(25)13-27-23(30-22)29-17-6-7-20(18(24)11-17)33-9-8-32-2/h3-7,10-11,13,21,31H,1,8-9H2,2H3,(H2,27,28,29,30).
What are the key properties of 2-[[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile?
2-[[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile has a molecular weight of 453.45 g/mol, XLogP of 4.38, 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-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile is sourced from PubChem (CID 59174442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).