(E)-N-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-N-methyl-3-[2-(oxan-4-ylamino)pyrimidin-4-yl]but-2-enamide

C22H26ClFN4O3 — CID 155481581

IUPAC(E)-N-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-N-methyl-3-[2-(oxan-4-ylamino)pyrimidin-4-yl]but-2-enamide
SMILESC/C(=C\C(=O)N(C)C(CO)c1ccc(Cl)c(F)c1)c1ccnc(NC2CCOCC2)n1
InChIInChI=1S/C22H26ClFN4O3/c1-14(19-5-8-25-22(27-19)26-16-6-9-31-10-7-16)11-21(30)28(2)20(13-29)15-3-4-17(23)18(24)12-15/h3-5,8,11-12,16,20,29H,6-7,9-10,13H2,1-2H3,(H,25,26,27)/b14-11+
InChIKeyJHEJMIFSAPYRKB-SDNWHVSQSA-N
MW448.93 g/mol
LogP3.46
Rot. Bonds7

About (E)-N-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-N-methyl-3-[2-(oxan-4-ylamino)pyrimidin-4-yl]but-2-enamide

(E)-N-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-N-methyl-3-[2-(oxan-4-ylamino)pyrimidin-4-yl]but-2-enamide (PubChem CID 155481581) has the molecular formula C22H26ClFN4O3 and a molecular weight of 448.93 g/mol. Its IUPAC name is (E)-N-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-N-methyl-3-[2-(oxan-4-ylamino)pyrimidin-4-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-N-methyl-3-[2-(oxan-4-ylamino)pyrimidin-4-yl]but-2-enamide
PubChem CID155481581
Molecular FormulaC22H26ClFN4O3
Molecular Weight448.93 g/mol
Exact Mass448.17
IUPAC Name(E)-N-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-N-methyl-3-[2-(oxan-4-ylamino)pyrimidin-4-yl]but-2-enamide
SMILESC/C(=C\C(=O)N(C)C(CO)c1ccc(Cl)c(F)c1)c1ccnc(NC2CCOCC2)n1
InChIInChI=1S/C22H26ClFN4O3/c1-14(19-5-8-25-22(27-19)26-16-6-9-31-10-7-16)11-21(30)28(2)20(13-29)15-3-4-17(23)18(24)12-15/h3-5,8,11-12,16,20,29H,6-7,9-10,13H2,1-2H3,(H,25,26,27)/b14-11+
InChIKeyJHEJMIFSAPYRKB-SDNWHVSQSA-N
XLogP3.46
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.93
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-5-fluoro-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 78160678
N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
CID 71528855
(1S)-1-(4-chloro-3-fluorophenyl)-2-(oxan-4-ylamino)ethanol
CID 97328969
2-(oxan-4-ylamino)pyrimidine-4-carbothioamide
CID 107546679
1-[(3-chloro-4-fluorophenyl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(4-chloro-3-fluorophenyl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 158548426
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-N-methylacetamide
CID 129053384
1-[1-(3-chloro-5-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 78160984
2-(cyclopentylamino)-N-(2,6-dimethylphenyl)pyrimidine-4-carboxamide
CID 109297937
N-[(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-3-(oxan-4-ylamino)isoquinoline-6-carboxamide
CID 123751023
2-(cyclopropylamino)-N-[2-(4-fluorophenyl)ethyl]pyrimidine-4-carboxamide
CID 109295559
2-(cyclopentylamino)-N-(3,5-dichlorophenyl)pyrimidine-4-carboxamide
CID 109298018
N-(4-acetamidophenyl)-2-(cyclopentylamino)pyrimidine-4-carboxamide
CID 109297982

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-N-methyl-3-[2-(oxan-4-ylamino)pyrimidin-4-yl]but-2-enamide?
The IUPAC name of (E)-N-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-N-methyl-3-[2-(oxan-4-ylamino)pyrimidin-4-yl]but-2-enamide (CID 155481581) is (E)-N-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-N-methyl-3-[2-(oxan-4-ylamino)pyrimidin-4-yl]but-2-enamide.
What is the SMILES notation for (E)-N-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-N-methyl-3-[2-(oxan-4-ylamino)pyrimidin-4-yl]but-2-enamide?
The canonical SMILES for (E)-N-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-N-methyl-3-[2-(oxan-4-ylamino)pyrimidin-4-yl]but-2-enamide is C/C(=C\C(=O)N(C)C(CO)c1ccc(Cl)c(F)c1)c1ccnc(NC2CCOCC2)n1.
What is the InChIKey of (E)-N-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-N-methyl-3-[2-(oxan-4-ylamino)pyrimidin-4-yl]but-2-enamide?
The InChIKey is JHEJMIFSAPYRKB-SDNWHVSQSA-N. The full InChI is InChI=1S/C22H26ClFN4O3/c1-14(19-5-8-25-22(27-19)26-16-6-9-31-10-7-16)11-21(30)28(2)20(13-29)15-3-4-17(23)18(24)12-15/h3-5,8,11-12,16,20,29H,6-7,9-10,13H2,1-2H3,(H,25,26,27)/b14-11+.
What are the key properties of (E)-N-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-N-methyl-3-[2-(oxan-4-ylamino)pyrimidin-4-yl]but-2-enamide?
(E)-N-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-N-methyl-3-[2-(oxan-4-ylamino)pyrimidin-4-yl]but-2-enamide has a molecular weight of 448.93 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-N-methyl-3-[2-(oxan-4-ylamino)pyrimidin-4-yl]but-2-enamide is sourced from PubChem (CID 155481581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).