N-[3-[[2-[[(E)-1-amino-3-(2-hydroxyethylimino)prop-1-en-2-yl]amino]-5-(4-bromo-3-fluorophenyl)pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide;ethane

C26H28BrF2N7O2 — CID 163281320

IUPACN-[3-[[2-[[(E)-1-amino-3-(2-hydroxyethylimino)prop-1-en-2-yl]amino]-5-(4-bromo-3-fluorophenyl)pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide;ethane
SMILESC=CC(=O)Nc1ccc(F)c(Nc2nc(NC(/C=N/CCO)=C/N)ncc2-c2ccc(Br)c(F)c2)c1.CC
InChIInChI=1S/C24H22BrF2N7O2.C2H6/c1-2-22(36)31-15-4-6-19(26)21(10-15)33-23-17(14-3-5-18(25)20(27)9-14)13-30-24(34-23)32-16(11-28)12-29-7-8-35;1-2/h2-6,9-13,35H,1,7-8,28H2,(H,31,36)(H2,30,32,33,34);1-2H3/b16-11+,29-12+;
InChIKeySMOLGKJCQMUIHD-TYWBZRNQSA-N
MW588.46 g/mol
LogP5.35
Rot. Bonds10

About N-[3-[[2-[[(E)-1-amino-3-(2-hydroxyethylimino)prop-1-en-2-yl]amino]-5-(4-bromo-3-fluorophenyl)pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide;ethane

N-[3-[[2-[[(E)-1-amino-3-(2-hydroxyethylimino)prop-1-en-2-yl]amino]-5-(4-bromo-3-fluorophenyl)pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide;ethane (PubChem CID 163281320) has the molecular formula C26H28BrF2N7O2 and a molecular weight of 588.46 g/mol. Its IUPAC name is N-[3-[[2-[[(E)-1-amino-3-(2-hydroxyethylimino)prop-1-en-2-yl]amino]-5-(4-bromo-3-fluorophenyl)pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide;ethane.

Molecular Properties

Compound NameN-[3-[[2-[[(E)-1-amino-3-(2-hydroxyethylimino)prop-1-en-2-yl]amino]-5-(4-bromo-3-fluorophenyl)pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide;ethane
PubChem CID163281320
Molecular FormulaC26H28BrF2N7O2
Molecular Weight588.46 g/mol
Exact Mass587.15
IUPAC NameN-[3-[[2-[[(E)-1-amino-3-(2-hydroxyethylimino)prop-1-en-2-yl]amino]-5-(4-bromo-3-fluorophenyl)pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide;ethane
SMILESC=CC(=O)Nc1ccc(F)c(Nc2nc(NC(/C=N/CCO)=C/N)ncc2-c2ccc(Br)c(F)c2)c1.CC
InChIInChI=1S/C24H22BrF2N7O2.C2H6/c1-2-22(36)31-15-4-6-19(26)21(10-15)33-23-17(14-3-5-18(25)20(27)9-14)13-30-24(34-23)32-16(11-28)12-29-7-8-35;1-2/h2-6,9-13,35H,1,7-8,28H2,(H,31,36)(H2,30,32,33,34);1-2H3/b16-11+,29-12+;
InChIKeySMOLGKJCQMUIHD-TYWBZRNQSA-N
XLogP5.35
TPSA137.55 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.46
LogP ≤ 55.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[[(E)-1-amino-3-(2-hydroxyethylimino)prop-1-en-2-yl]amino]-5-(4-bromo-3-fluorophenyl)pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide;ethane?
The IUPAC name of N-[3-[[2-[[(E)-1-amino-3-(2-hydroxyethylimino)prop-1-en-2-yl]amino]-5-(4-bromo-3-fluorophenyl)pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide;ethane (CID 163281320) is N-[3-[[2-[[(E)-1-amino-3-(2-hydroxyethylimino)prop-1-en-2-yl]amino]-5-(4-bromo-3-fluorophenyl)pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide;ethane.
What is the SMILES notation for N-[3-[[2-[[(E)-1-amino-3-(2-hydroxyethylimino)prop-1-en-2-yl]amino]-5-(4-bromo-3-fluorophenyl)pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide;ethane?
The canonical SMILES for N-[3-[[2-[[(E)-1-amino-3-(2-hydroxyethylimino)prop-1-en-2-yl]amino]-5-(4-bromo-3-fluorophenyl)pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide;ethane is C=CC(=O)Nc1ccc(F)c(Nc2nc(NC(/C=N/CCO)=C/N)ncc2-c2ccc(Br)c(F)c2)c1.CC.
What is the InChIKey of N-[3-[[2-[[(E)-1-amino-3-(2-hydroxyethylimino)prop-1-en-2-yl]amino]-5-(4-bromo-3-fluorophenyl)pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide;ethane?
The InChIKey is SMOLGKJCQMUIHD-TYWBZRNQSA-N. The full InChI is InChI=1S/C24H22BrF2N7O2.C2H6/c1-2-22(36)31-15-4-6-19(26)21(10-15)33-23-17(14-3-5-18(25)20(27)9-14)13-30-24(34-23)32-16(11-28)12-29-7-8-35;1-2/h2-6,9-13,35H,1,7-8,28H2,(H,31,36)(H2,30,32,33,34);1-2H3/b16-11+,29-12+;.
What are the key properties of N-[3-[[2-[[(E)-1-amino-3-(2-hydroxyethylimino)prop-1-en-2-yl]amino]-5-(4-bromo-3-fluorophenyl)pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide;ethane?
N-[3-[[2-[[(E)-1-amino-3-(2-hydroxyethylimino)prop-1-en-2-yl]amino]-5-(4-bromo-3-fluorophenyl)pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide;ethane has a molecular weight of 588.46 g/mol, XLogP of 5.35, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[[(E)-1-amino-3-(2-hydroxyethylimino)prop-1-en-2-yl]amino]-5-(4-bromo-3-fluorophenyl)pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide;ethane is sourced from PubChem (CID 163281320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).