(E)-3-(2,5-difluorophenyl)-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]prop-2-enamide

C23H23F2N5O2 — CID 122294740

IUPAC(E)-3-(2,5-difluorophenyl)-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]prop-2-enamide
SMILESCOc1ccc(Nc2cc(C)nc(NCCNC(=O)/C=C/c3cc(F)ccc3F)n2)cc1
InChIInChI=1S/C23H23F2N5O2/c1-15-13-21(29-18-5-7-19(32-2)8-6-18)30-23(28-15)27-12-11-26-22(31)10-3-16-14-17(24)4-9-20(16)25/h3-10,13-14H,11-12H2,1-2H3,(H,26,31)(H2,27,28,29,30)/b10-3+
InChIKeyBZQOVHVFVQCYRX-XCVCLJGOSA-N
MW439.47 g/mol
LogP4.06
Rot. Bonds9

About (E)-3-(2,5-difluorophenyl)-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]prop-2-enamide

(E)-3-(2,5-difluorophenyl)-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]prop-2-enamide (PubChem CID 122294740) has the molecular formula C23H23F2N5O2 and a molecular weight of 439.47 g/mol. Its IUPAC name is (E)-3-(2,5-difluorophenyl)-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,5-difluorophenyl)-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]prop-2-enamide
PubChem CID122294740
Molecular FormulaC23H23F2N5O2
Molecular Weight439.47 g/mol
Exact Mass439.18
IUPAC Name(E)-3-(2,5-difluorophenyl)-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]prop-2-enamide
SMILESCOc1ccc(Nc2cc(C)nc(NCCNC(=O)/C=C/c3cc(F)ccc3F)n2)cc1
InChIInChI=1S/C23H23F2N5O2/c1-15-13-21(29-18-5-7-19(32-2)8-6-18)30-23(28-15)27-12-11-26-22(31)10-3-16-14-17(24)4-9-20(16)25/h3-10,13-14H,11-12H2,1-2H3,(H,26,31)(H2,27,28,29,30)/b10-3+
InChIKeyBZQOVHVFVQCYRX-XCVCLJGOSA-N
XLogP4.06
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide
CID 121075077
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]propanamide
CID 121075051
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide
CID 121075061
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-2-(4-methoxyphenoxy)acetamide
CID 122294623
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-3-methylbutanamide
CID 121075055
4-acetyl-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide
CID 122294748
4-tert-butyl-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide
CID 121075067
4-N-(4-fluorophenyl)-2-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112918608
1-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-3-(3-methylphenyl)urea
CID 121075607
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzamide
CID 121075086
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 122294680
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]pyridine-3-carboxamide
CID 122294575

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-difluorophenyl)-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,5-difluorophenyl)-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]prop-2-enamide (CID 122294740) is (E)-3-(2,5-difluorophenyl)-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,5-difluorophenyl)-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,5-difluorophenyl)-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]prop-2-enamide is COc1ccc(Nc2cc(C)nc(NCCNC(=O)/C=C/c3cc(F)ccc3F)n2)cc1.
What is the InChIKey of (E)-3-(2,5-difluorophenyl)-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]prop-2-enamide?
The InChIKey is BZQOVHVFVQCYRX-XCVCLJGOSA-N. The full InChI is InChI=1S/C23H23F2N5O2/c1-15-13-21(29-18-5-7-19(32-2)8-6-18)30-23(28-15)27-12-11-26-22(31)10-3-16-14-17(24)4-9-20(16)25/h3-10,13-14H,11-12H2,1-2H3,(H,26,31)(H2,27,28,29,30)/b10-3+.
What are the key properties of (E)-3-(2,5-difluorophenyl)-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]prop-2-enamide?
(E)-3-(2,5-difluorophenyl)-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]prop-2-enamide has a molecular weight of 439.47 g/mol, XLogP of 4.06, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-difluorophenyl)-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]prop-2-enamide is sourced from PubChem (CID 122294740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).